(E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid

C24H20ClNO3 — CID 170766378

IUPAC(E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C24H20ClNO3/c1-16-2-4-17(5-3-16)15-26-24(29)21-13-18(6-11-23(27)28)12-20(14-21)19-7-9-22(25)10-8-19/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b11-6+
InChIKeyKOZKMOHLBPQUOB-IZZDOVSWSA-N
MW405.88 g/mol
LogP5.34
Rot. Bonds6

About (E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 170766378) has the molecular formula C24H20ClNO3 and a molecular weight of 405.88 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID170766378
Molecular FormulaC24H20ClNO3
Molecular Weight405.88 g/mol
Exact Mass405.11
IUPAC Name(E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C24H20ClNO3/c1-16-2-4-17(5-3-16)15-26-24(29)21-13-18(6-11-23(27)28)12-20(14-21)19-7-9-22(25)10-8-19/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b11-6+
InChIKeyKOZKMOHLBPQUOB-IZZDOVSWSA-N
XLogP5.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 170766378) is (E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid is Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is KOZKMOHLBPQUOB-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H20ClNO3/c1-16-2-4-17(5-3-16)15-26-24(29)21-13-18(6-11-23(27)28)12-20(14-21)19-7-9-22(25)10-8-19/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b11-6+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 405.88 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170766378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).