4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid

C24H18ClNO5S — CID 24958919

IUPAC4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
SMILESCc1ccc(CS/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H18ClNO5S/c1-15-2-4-16(5-3-15)14-32-22(13-17-6-11-20(25)21(12-17)26(30)31)23(27)18-7-9-19(10-8-18)24(28)29/h2-13H,14H2,1H3,(H,28,29)/b22-13+
InChIKeyJMSNNPGTLJUZMW-LPYMAVHISA-N
MW467.93 g/mol
LogP6.41
Rot. Bonds8

About 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid

4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid (PubChem CID 24958919) has the molecular formula C24H18ClNO5S and a molecular weight of 467.93 g/mol. Its IUPAC name is 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
PubChem CID24958919
Molecular FormulaC24H18ClNO5S
Molecular Weight467.93 g/mol
Exact Mass467.06
IUPAC Name4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
SMILESCc1ccc(CS/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H18ClNO5S/c1-15-2-4-16(5-3-15)14-32-22(13-17-6-11-20(25)21(12-17)26(30)31)23(27)18-7-9-19(10-8-18)24(28)29/h2-13H,14H2,1H3,(H,28,29)/b22-13+
InChIKeyJMSNNPGTLJUZMW-LPYMAVHISA-N
XLogP6.41
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid (CID 24958919) is 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid is Cc1ccc(CS/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The InChIKey is JMSNNPGTLJUZMW-LPYMAVHISA-N. The full InChI is InChI=1S/C24H18ClNO5S/c1-15-2-4-16(5-3-15)14-32-22(13-17-6-11-20(25)21(12-17)26(30)31)23(27)18-7-9-19(10-8-18)24(28)29/h2-13H,14H2,1H3,(H,28,29)/b22-13+.
What are the key properties of 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid has a molecular weight of 467.93 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-chloro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 24958919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).