2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid

C20H16ClNO3 — CID 175120694

IUPAC2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2cccc(Cl)c2-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C20H16ClNO3/c1-25-14-10-11-17(15(12-14)20(23)24)22-18-9-5-8-16(21)19(18)13-6-3-2-4-7-13/h2-12,22H,1H3,(H,23,24)
InChIKeyIOVAPCNPVOYVSG-UHFFFAOYSA-N
MW353.81 g/mol
LogP5.46
Rot. Bonds5

About 2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid

2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid (PubChem CID 175120694) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid
PubChem CID175120694
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2cccc(Cl)c2-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C20H16ClNO3/c1-25-14-10-11-17(15(12-14)20(23)24)22-18-9-5-8-16(21)19(18)13-6-3-2-4-7-13/h2-12,22H,1H3,(H,23,24)
InChIKeyIOVAPCNPVOYVSG-UHFFFAOYSA-N
XLogP5.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.81
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid?
The IUPAC name of 2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid (CID 175120694) is 2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid?
The canonical SMILES for 2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid is COc1ccc(Nc2cccc(Cl)c2-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid?
The InChIKey is IOVAPCNPVOYVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-25-14-10-11-17(15(12-14)20(23)24)22-18-9-5-8-16(21)19(18)13-6-3-2-4-7-13/h2-12,22H,1H3,(H,23,24).
What are the key properties of 2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid?
2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid has a molecular weight of 353.81 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-phenylanilino)-5-methoxybenzoic acid is sourced from PubChem (CID 175120694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).