2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid

C25H26N2O3 — CID 139801198

IUPAC2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid
SMILESCCCCCc1ccc(C(=O)Nc2ccccc2C(=O)O)c(Nc2ccccc2)c1
InChIInChI=1S/C25H26N2O3/c1-2-3-5-10-18-15-16-20(23(17-18)26-19-11-6-4-7-12-19)24(28)27-22-14-9-8-13-21(22)25(29)30/h4,6-9,11-17,26H,2-3,5,10H2,1H3,(H,27,28)(H,29,30)
InChIKeyYYOPMIDNYYXMLC-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.11
Rot. Bonds9

About 2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid

2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid (PubChem CID 139801198) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid
PubChem CID139801198
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid
SMILESCCCCCc1ccc(C(=O)Nc2ccccc2C(=O)O)c(Nc2ccccc2)c1
InChIInChI=1S/C25H26N2O3/c1-2-3-5-10-18-15-16-20(23(17-18)26-19-11-6-4-7-12-19)24(28)27-22-14-9-8-13-21(22)25(29)30/h4,6-9,11-17,26H,2-3,5,10H2,1H3,(H,27,28)(H,29,30)
InChIKeyYYOPMIDNYYXMLC-UHFFFAOYSA-N
XLogP6.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-decylanilino)benzoic acid
CID 44539112
2-(3-butylanilino)benzoic acid
CID 86186147
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952
2-hydroxy-5-pentyl-N-phenylbenzamide
CID 69463997
1-[2-(4-pentylanilino)phenyl]ethanone
CID 155289993
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-[[2-(ethylamino)benzoyl]amino]benzoic acid
CID 14221255
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
2-anilino-N-(3-hexoxyphenyl)benzamide
CID 54784866
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362

Frequently Asked Questions

What is the IUPAC name of 2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid (CID 139801198) is 2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid is CCCCCc1ccc(C(=O)Nc2ccccc2C(=O)O)c(Nc2ccccc2)c1.
What is the InChIKey of 2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid?
The InChIKey is YYOPMIDNYYXMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-2-3-5-10-18-15-16-20(23(17-18)26-19-11-6-4-7-12-19)24(28)27-22-14-9-8-13-21(22)25(29)30/h4,6-9,11-17,26H,2-3,5,10H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid?
2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid has a molecular weight of 402.49 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 139801198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).