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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Related Compounds

(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 70423548
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
(E)-N-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 51058015
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid
CID 90959902
3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoic acid
CID 54768351
(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
CID 882618
methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68667164
(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid
CID 82185712
3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 54768393

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).