2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid

C31H26ClNO4 — CID 73173014

IUPAC2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)cc1)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C31H26ClNO4/c32-27-15-13-26(14-16-27)25-11-6-22(7-12-25)10-19-30(34)33-29(31(35)36)20-23-8-17-28(18-9-23)37-21-24-4-2-1-3-5-24/h1-19,29H,20-21H2,(H,33,34)(H,35,36)
InChIKeyQPRREELAPZFVLQ-UHFFFAOYSA-N
MW512.01 g/mol
LogP6.41
Rot. Bonds10

About 2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 73173014) has the molecular formula C31H26ClNO4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID73173014
Molecular FormulaC31H26ClNO4
Molecular Weight512.01 g/mol
Exact Mass511.16
IUPAC Name2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)cc1)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C31H26ClNO4/c32-27-15-13-26(14-16-27)25-11-6-22(7-12-25)10-19-30(34)33-29(31(35)36)20-23-8-17-28(18-9-23)37-21-24-4-2-1-3-5-24/h1-19,29H,20-21H2,(H,33,34)(H,35,36)
InChIKeyQPRREELAPZFVLQ-UHFFFAOYSA-N
XLogP6.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 73173014) is 2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)cc1)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is QPRREELAPZFVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO4/c32-27-15-13-26(14-16-27)25-11-6-22(7-12-25)10-19-30(34)33-29(31(35)36)20-23-8-17-28(18-9-23)37-21-24-4-2-1-3-5-24/h1-19,29H,20-21H2,(H,33,34)(H,35,36).
What are the key properties of 2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 512.01 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 73173014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).