ChemFOnt: Showing chemical card for 2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester (CFc000225294)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:32 UTC

Chemfont ID

CFc000225294

Molecule Identification

Common Name

2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester

Definition

2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on 2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2H-1-Benzopyran-2-carboxylate, 3,4-dihydro-6-phenyl-, ethyl ester	Generator

Chemical Formula

C₁₈H₁₈O₃

Average Molecular Weight

282.339

Monoisotopic Molecular Weight

282.12559444

IUPAC Name

ethyl 6-phenyl-3,4-dihydro-2H-1-benzopyran-2-carboxylate

Traditional Name

ethyl 6-phenyl-3,4-dihydro-2H-1-benzopyran-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1CCC2=C(O1)C=CC(=C2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H18O3/c1-2-20-18(19)17-11-9-15-12-14(8-10-16(15)21-17)13-6-4-3-5-7-13/h3-8,10,12,17H,2,9,11H2,1H3

InChI Key

QLDHPUGESVIZHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	4.39	ALOGPS
logP	4.14	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.92 m³·mol⁻¹	ChemAxon
Polarizability	31.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245758

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57433285

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12264986

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester (CFc000225294)

MOL for CFc000225294 (2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester)

3D MOL for CFc000225294 (2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester)

3D SDF for CFc000225294 (2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester)

3D-SDF for CFc000225294 (2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester)

PDB for CFc000225294 (2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester)

3D PDB for CFc000225294 (2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester)

SMILES for CFc000225294 (2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester)

INCHI for CFc000225294 (2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester)

Structure for CFc000225294 (2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester)

3D Structure for CFc000225294 (2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester)