2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid

C37H40N2O6 — CID 174536345

IUPAC2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid
SMILESCCCC(=O)N(CCCOc1ccc(CCC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1C
InChIInChI=1S/C37H40N2O6/c1-3-12-35(40)39(33-17-9-7-13-27(33)2)25-11-26-44-30-22-19-28(20-23-30)21-24-32(36(41)42)38-31-16-8-10-18-34(31)45-37(43)29-14-5-4-6-15-29/h4-10,13-20,22-23,32,38H,3,11-12,21,24-26H2,1-2H3,(H,41,42)
InChIKeyHUHIYLVOSDUXMG-UHFFFAOYSA-N
MW608.74 g/mol
LogP7.31
Rot. Bonds16

About 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid

2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid (PubChem CID 174536345) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid
PubChem CID174536345
Molecular FormulaC37H40N2O6
Molecular Weight608.74 g/mol
Exact Mass608.29
IUPAC Name2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid
SMILESCCCC(=O)N(CCCOc1ccc(CCC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1C
InChIInChI=1S/C37H40N2O6/c1-3-12-35(40)39(33-17-9-7-13-27(33)2)25-11-26-44-30-22-19-28(20-23-30)21-24-32(36(41)42)38-31-16-8-10-18-34(31)45-37(43)29-14-5-4-6-15-29/h4-10,13-20,22-23,32,38H,3,11-12,21,24-26H2,1-2H3,(H,41,42)
InChIKeyHUHIYLVOSDUXMG-UHFFFAOYSA-N
XLogP7.31
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid
CID 174536421
2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
CID 174536386
2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid
CID 174536383
2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid
CID 174536406
2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid
CID 175250262
2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid
CID 174522896
2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
CID 174536359
methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate
CID 69125657
(2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-pentanoylanilino)propoxy]phenyl]propanoic acid
CID 69127618
methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate
CID 69128256
2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid
CID 174523043
(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid
CID 69125912

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid?
The IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid (CID 174536345) is 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid?
The canonical SMILES for 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid is CCCC(=O)N(CCCOc1ccc(CCC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1C.
What is the InChIKey of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid?
The InChIKey is HUHIYLVOSDUXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-3-12-35(40)39(33-17-9-7-13-27(33)2)25-11-26-44-30-22-19-28(20-23-30)21-24-32(36(41)42)38-31-16-8-10-18-34(31)45-37(43)29-14-5-4-6-15-29/h4-10,13-20,22-23,32,38H,3,11-12,21,24-26H2,1-2H3,(H,41,42).
What are the key properties of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid?
2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid has a molecular weight of 608.74 g/mol, XLogP of 7.31, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid is sourced from PubChem (CID 174536345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).