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

C40H40N2O5 — CID 174536406

IUPAC2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid
SMILESCc1ccc(N(CCCOc2ccc(CCC(Nc3ccccc3OC(=O)c3ccccc3)C(=O)O)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C40H40N2O5/c1-30-17-22-34(23-18-30)42(29-32-11-4-2-5-12-32)27-10-28-46-35-24-19-31(20-25-35)21-26-37(39(43)44)41-36-15-8-9-16-38(36)47-40(45)33-13-6-3-7-14-33/h2-9,11-20,22-25,37,41H,10,21,26-29H2,1H3,(H,43,44)
InChIKeyLFDMEACFRSUDJJ-UHFFFAOYSA-N
MW628.77 g/mol
LogP8.19
Rot. Bonds16

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

2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid (PubChem CID 174536406) has the molecular formula C40H40N2O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is 2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid
PubChem CID174536406
Molecular FormulaC40H40N2O5
Molecular Weight628.77 g/mol
Exact Mass628.29
IUPAC Name2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid
SMILESCc1ccc(N(CCCOc2ccc(CCC(Nc3ccccc3OC(=O)c3ccccc3)C(=O)O)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C40H40N2O5/c1-30-17-22-34(23-18-30)42(29-32-11-4-2-5-12-32)27-10-28-46-35-24-19-31(20-25-35)21-26-37(39(43)44)41-36-15-8-9-16-38(36)47-40(45)33-13-6-3-7-14-33/h2-9,11-20,22-25,37,41H,10,21,26-29H2,1H3,(H,43,44)
InChIKeyLFDMEACFRSUDJJ-UHFFFAOYSA-N
XLogP8.19
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-butanoylanilino)propoxy]phenyl]butanoic acid
CID 174536421
2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid
CID 175250262
2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid
CID 174536345
2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid
CID 174522896
2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid
CID 174536383
2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
CID 174536386
2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid
CID 174523043
(2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid
CID 69127879
(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid
CID 69125797
(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid
CID 69127483
2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
CID 174536359
(2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-pentanoylanilino)propoxy]phenyl]propanoic acid
CID 69127618

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid?
The IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid (CID 174536406) is 2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid?
The canonical SMILES for 2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid is Cc1ccc(N(CCCOc2ccc(CCC(Nc3ccccc3OC(=O)c3ccccc3)C(=O)O)cc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid?
The InChIKey is LFDMEACFRSUDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O5/c1-30-17-22-34(23-18-30)42(29-32-11-4-2-5-12-32)27-10-28-46-35-24-19-31(20-25-35)21-26-37(39(43)44)41-36-15-8-9-16-38(36)47-40(45)33-13-6-3-7-14-33/h2-9,11-20,22-25,37,41H,10,21,26-29H2,1H3,(H,43,44).
What are the key properties of 2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid?
2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid has a molecular weight of 628.77 g/mol, XLogP of 8.19, 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-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid is sourced from PubChem (CID 174536406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).