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

C36H38N2O6 — CID 174536421

IUPAC2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid
SMILESCCCC(=O)N(CCCOc1ccc(CCC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C36H38N2O6/c1-2-12-34(39)38(29-15-7-4-8-16-29)25-11-26-43-30-22-19-27(20-23-30)21-24-32(35(40)41)37-31-17-9-10-18-33(31)44-36(42)28-13-5-3-6-14-28/h3-10,13-20,22-23,32,37H,2,11-12,21,24-26H2,1H3,(H,40,41)
InChIKeyOJKFWBNAYIOKPG-UHFFFAOYSA-N
MW594.71 g/mol
LogP7.01
Rot. Bonds16

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

2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid (PubChem CID 174536421) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid
PubChem CID174536421
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Name2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid
SMILESCCCC(=O)N(CCCOc1ccc(CCC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C36H38N2O6/c1-2-12-34(39)38(29-15-7-4-8-16-29)25-11-26-43-30-22-19-27(20-23-30)21-24-32(35(40)41)37-31-17-9-10-18-33(31)44-36(42)28-13-5-3-6-14-28/h3-10,13-20,22-23,32,37H,2,11-12,21,24-26H2,1H3,(H,40,41)
InChIKeyOJKFWBNAYIOKPG-UHFFFAOYSA-N
XLogP7.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 57.01
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'}

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Related Compounds

2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid
CID 174536345
2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid
CID 174536406
2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid
CID 174536383
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-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate
CID 69128256
2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
CID 174536386
2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid
CID 69127298
(2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-pentanoylanilino)propoxy]phenyl]propanoic acid
CID 69127618
(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid
CID 69125912
methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate
CID 69125657

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid?
The IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid (CID 174536421) is 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid?
The canonical SMILES for 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid is CCCC(=O)N(CCCOc1ccc(CCC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid?
The InChIKey is OJKFWBNAYIOKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-2-12-34(39)38(29-15-7-4-8-16-29)25-11-26-43-30-22-19-27(20-23-30)21-24-32(35(40)41)37-31-17-9-10-18-33(31)44-36(42)28-13-5-3-6-14-28/h3-10,13-20,22-23,32,37H,2,11-12,21,24-26H2,1H3,(H,40,41).
What are the key properties of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid?
2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid has a molecular weight of 594.71 g/mol, XLogP of 7.01, 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-butanoylanilino)propoxy]phenyl]butanoic acid is sourced from PubChem (CID 174536421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).