2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid

C35H34N2O6 — CID 174536386

IUPAC2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
SMILESC=CC(=O)N(CCCOc1ccc(CC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1C
InChIInChI=1S/C35H34N2O6/c1-3-33(38)37(31-16-9-7-12-25(31)2)22-11-23-42-28-20-18-26(19-21-28)24-30(34(39)40)36-29-15-8-10-17-32(29)43-35(41)27-13-5-4-6-14-27/h3-10,12-21,30,36H,1,11,22-24H2,2H3,(H,39,40)
InChIKeyULSUTABJRUMYEO-UHFFFAOYSA-N
MW578.67 g/mol
LogP6.31
Rot. Bonds14

About 2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid

2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid (PubChem CID 174536386) has the molecular formula C35H34N2O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
PubChem CID174536386
Molecular FormulaC35H34N2O6
Molecular Weight578.67 g/mol
Exact Mass578.24
IUPAC Name2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
SMILESC=CC(=O)N(CCCOc1ccc(CC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1C
InChIInChI=1S/C35H34N2O6/c1-3-33(38)37(31-16-9-7-12-25(31)2)22-11-23-42-28-20-18-26(19-21-28)24-30(34(39)40)36-29-15-8-10-17-32(29)43-35(41)27-13-5-4-6-14-27/h3-10,12-21,30,36H,1,11,22-24H2,2H3,(H,39,40)
InChIKeyULSUTABJRUMYEO-UHFFFAOYSA-N
XLogP6.31
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid
CID 69127734
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate
CID 69127754
2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
CID 69125635
2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid
CID 174536421
2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
CID 174536359
(2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid
CID 90779128
2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid
CID 174523043
2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid
CID 174536406
2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid
CID 69126932
(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid
CID 69127895
[2-[[3-[2-[3-[benzyl(prop-2-enoyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate
CID 174536420

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid?
The IUPAC name of 2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid (CID 174536386) is 2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid is C=CC(=O)N(CCCOc1ccc(CC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1C.
What is the InChIKey of 2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid?
The InChIKey is ULSUTABJRUMYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O6/c1-3-33(38)37(31-16-9-7-12-25(31)2)22-11-23-42-28-20-18-26(19-21-28)24-30(34(39)40)36-29-15-8-10-17-32(29)43-35(41)27-13-5-4-6-14-27/h3-10,12-21,30,36H,1,11,22-24H2,2H3,(H,39,40).
What are the key properties of 2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid?
2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid has a molecular weight of 578.67 g/mol, XLogP of 6.31, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 174536386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).