(E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one

C25H23ClO3S — CID 52950171

IUPAC(E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
SMILESCc1ccc(CS(=O)(=O)/C(=C/c2cc(C)ccc2C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClO3S/c1-17-5-8-20(9-6-17)16-30(28,29)24(15-22-14-18(2)4-7-19(22)3)25(27)21-10-12-23(26)13-11-21/h4-15H,16H2,1-3H3/b24-15+
InChIKeyBONPKYGTJUPLKN-BUVRLJJBSA-N
MW438.98 g/mol
LogP6.10
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one (PubChem CID 52950171) has the molecular formula C25H23ClO3S and a molecular weight of 438.98 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
PubChem CID52950171
Molecular FormulaC25H23ClO3S
Molecular Weight438.98 g/mol
Exact Mass438.11
IUPAC Name(E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
SMILESCc1ccc(CS(=O)(=O)/C(=C/c2cc(C)ccc2C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClO3S/c1-17-5-8-20(9-6-17)16-30(28,29)24(15-22-14-18(2)4-7-19(22)3)25(27)21-10-12-23(26)13-11-21/h4-15H,16H2,1-3H3/b24-15+
InChIKeyBONPKYGTJUPLKN-BUVRLJJBSA-N
XLogP6.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one 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 (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one (CID 52950171) is (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one is Cc1ccc(CS(=O)(=O)/C(=C/c2cc(C)ccc2C)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
The InChIKey is BONPKYGTJUPLKN-BUVRLJJBSA-N. The full InChI is InChI=1S/C25H23ClO3S/c1-17-5-8-20(9-6-17)16-30(28,29)24(15-22-14-18(2)4-7-19(22)3)25(27)21-10-12-23(26)13-11-21/h4-15H,16H2,1-3H3/b24-15+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one has a molecular weight of 438.98 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 52950171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).