(E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one

C29H23ClO3S — CID 24961836

IUPAC(E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(S/C(=C/c2ccccc2OCc2ccccc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H23ClO3S/c1-32-25-15-17-26(18-16-25)34-28(29(31)22-11-13-24(30)14-12-22)19-23-9-5-6-10-27(23)33-20-21-7-3-2-4-8-21/h2-19H,20H2,1H3/b28-19+
InChIKeyPKYHSBVJBAEFHZ-TURZUDJPSA-N
MW487.02 g/mol
LogP7.94
Rot. Bonds9

About (E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 24961836) has the molecular formula C29H23ClO3S and a molecular weight of 487.02 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID24961836
Molecular FormulaC29H23ClO3S
Molecular Weight487.02 g/mol
Exact Mass486.11
IUPAC Name(E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(S/C(=C/c2ccccc2OCc2ccccc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H23ClO3S/c1-32-25-15-17-26(18-16-25)34-28(29(31)22-11-13-24(30)14-12-22)19-23-9-5-6-10-27(23)33-20-21-7-3-2-4-8-21/h2-19H,20H2,1H3/b28-19+
InChIKeyPKYHSBVJBAEFHZ-TURZUDJPSA-N
XLogP7.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)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)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one (CID 24961836) is (E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one is COc1ccc(S/C(=C/c2ccccc2OCc2ccccc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is PKYHSBVJBAEFHZ-TURZUDJPSA-N. The full InChI is InChI=1S/C29H23ClO3S/c1-32-25-15-17-26(18-16-25)34-28(29(31)22-11-13-24(30)14-12-22)19-23-9-5-6-10-27(23)33-20-21-7-3-2-4-8-21/h2-19H,20H2,1H3/b28-19+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 487.02 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24961836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).