ChemFOnt: Showing chemical card for 7-Acetamido-9-oxofluorene-4-carboxylic acid (CFc000236079)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:18 UTC

Chemfont ID

CFc000236079

Molecule Identification

Common Name

7-Acetamido-9-oxofluorene-4-carboxylic acid

Definition

7-[(1-hydroxyethylidene)amino]-9-oxo-9H-fluorene-4-carboxylic acid belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review very few articles have been published on 7-[(1-hydroxyethylidene)amino]-9-oxo-9H-fluorene-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-[(1-Hydroxyethylidene)amino]-9-oxo-9H-fluorene-4-carboxylate	Generator
7-Acetamido-9-oxofluorene-4-carboxylate	Generator

Chemical Formula

C₁₆H₁₁NO₄

Average Molecular Weight

281.267

Monoisotopic Molecular Weight

281.068807838

IUPAC Name

7-acetamido-9-oxo-9H-fluorene-4-carboxylic acid

Traditional Name

7-acetamido-9-oxofluorene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC2=C(C=C1)C1=C(C=CC=C1C(O)=O)C2=O

InChI Identifier

InChI=1S/C16H11NO4/c1-8(18)17-9-5-6-10-13(7-9)15(19)11-3-2-4-12(14(10)11)16(20)21/h2-7H,1H3,(H,17,18)(H,20,21)

InChI Key

LBPSVEVQKFBIMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
N-acetylarylamine
N-arylamide
Aryl ketone
Acetamide
Carboxamide group
Ketone
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.012 g/L	ALOGPS
logP	1.91	ALOGPS
logP	2	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.83 m³·mol⁻¹	ChemAxon
Polarizability	28.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256555

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

241908

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-Acetamido-9-oxofluorene-4-carboxylic acid (CFc000236079)

MOL for CFc000236079 (7-Acetamido-9-oxofluorene-4-carboxylic acid)

3D MOL for CFc000236079 (7-Acetamido-9-oxofluorene-4-carboxylic acid)

3D SDF for CFc000236079 (7-Acetamido-9-oxofluorene-4-carboxylic acid)

3D-SDF for CFc000236079 (7-Acetamido-9-oxofluorene-4-carboxylic acid)

PDB for CFc000236079 (7-Acetamido-9-oxofluorene-4-carboxylic acid)

3D PDB for CFc000236079 (7-Acetamido-9-oxofluorene-4-carboxylic acid)

SMILES for CFc000236079 (7-Acetamido-9-oxofluorene-4-carboxylic acid)

INCHI for CFc000236079 (7-Acetamido-9-oxofluorene-4-carboxylic acid)

Structure for CFc000236079 (7-Acetamido-9-oxofluorene-4-carboxylic acid)

3D Structure for CFc000236079 (7-Acetamido-9-oxofluorene-4-carboxylic acid)