3-anilino-4-anilinooxycarbonylbenzoic acid

C20H16N2O4 — CID 174601802

IUPAC3-anilino-4-anilinooxycarbonylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)ONc2ccccc2)c(Nc2ccccc2)c1
InChIInChI=1S/C20H16N2O4/c23-19(24)14-11-12-17(18(13-14)21-15-7-3-1-4-8-15)20(25)26-22-16-9-5-2-6-10-16/h1-13,21-22H,(H,23,24)
InChIKeyBSQREMVXRGYDGU-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.31
Rot. Bonds6

About 3-anilino-4-anilinooxycarbonylbenzoic acid

3-anilino-4-anilinooxycarbonylbenzoic acid (PubChem CID 174601802) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-anilino-4-anilinooxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-anilino-4-anilinooxycarbonylbenzoic acid
PubChem CID174601802
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name3-anilino-4-anilinooxycarbonylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)ONc2ccccc2)c(Nc2ccccc2)c1
InChIInChI=1S/C20H16N2O4/c23-19(24)14-11-12-17(18(13-14)21-15-7-3-1-4-8-15)20(25)26-22-16-9-5-2-6-10-16/h1-13,21-22H,(H,23,24)
InChIKeyBSQREMVXRGYDGU-UHFFFAOYSA-N
XLogP4.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-anilinooxycarbonylbenzoic acid
CID 154089254
4-anilino-3-phenylmethoxybenzoic acid
CID 123431173
dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
CID 59019297
4-anilino-3-nitrobenzoic acid
CID 3824366
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
4-amino-3-(3-chloroanilino)benzoic acid
CID 82785514
3-(4-amino-3-anilinophenyl)benzoic acid
CID 58425607
2-anilino-5-fluoroterephthalic acid
CID 16748393
4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
methyl 2-anilino-4,5-dimethoxybenzoate
CID 71428699
bis(2-hydroxyethyl) 2,5-dianilinobenzene-1,4-dicarboxylate
CID 11774923
2-anilinobenzoic acid;N-phenylaniline
CID 68732454

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-anilinooxycarbonylbenzoic acid?
The IUPAC name of 3-anilino-4-anilinooxycarbonylbenzoic acid (CID 174601802) is 3-anilino-4-anilinooxycarbonylbenzoic acid.
What is the SMILES notation for 3-anilino-4-anilinooxycarbonylbenzoic acid?
The canonical SMILES for 3-anilino-4-anilinooxycarbonylbenzoic acid is O=C(O)c1ccc(C(=O)ONc2ccccc2)c(Nc2ccccc2)c1.
What is the InChIKey of 3-anilino-4-anilinooxycarbonylbenzoic acid?
The InChIKey is BSQREMVXRGYDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-19(24)14-11-12-17(18(13-14)21-15-7-3-1-4-8-15)20(25)26-22-16-9-5-2-6-10-16/h1-13,21-22H,(H,23,24).
What are the key properties of 3-anilino-4-anilinooxycarbonylbenzoic acid?
3-anilino-4-anilinooxycarbonylbenzoic acid has a molecular weight of 348.36 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-anilinooxycarbonylbenzoic acid is sourced from PubChem (CID 174601802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).