(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

C29H21Cl3O2S — CID 52944398

IUPAC(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(OCc2ccccc2)cc1)SCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C29H21Cl3O2S/c30-24-11-8-22(9-12-24)29(33)28(35-19-23-10-13-25(31)17-27(23)32)16-20-6-14-26(15-7-20)34-18-21-4-2-1-3-5-21/h1-17H,18-19H2/b28-16+
InChIKeyLHXSNCFWEPALGO-LQKURTRISA-N
MW539.91 g/mol
LogP9.38
Rot. Bonds9

About (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 52944398) has the molecular formula C29H21Cl3O2S and a molecular weight of 539.91 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID52944398
Molecular FormulaC29H21Cl3O2S
Molecular Weight539.91 g/mol
Exact Mass538.03
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(OCc2ccccc2)cc1)SCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C29H21Cl3O2S/c30-24-11-8-22(9-12-24)29(33)28(35-19-23-10-13-25(31)17-27(23)32)16-20-6-14-26(15-7-20)34-18-21-4-2-1-3-5-21/h1-17H,18-19H2/b28-16+
InChIKeyLHXSNCFWEPALGO-LQKURTRISA-N
XLogP9.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.91
LogP ≤ 59.38
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)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-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-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 52944398) is (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(OCc2ccccc2)cc1)SCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is LHXSNCFWEPALGO-LQKURTRISA-N. The full InChI is InChI=1S/C29H21Cl3O2S/c30-24-11-8-22(9-12-24)29(33)28(35-19-23-10-13-25(31)17-27(23)32)16-20-6-14-26(15-7-20)34-18-21-4-2-1-3-5-21/h1-17H,18-19H2/b28-16+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 539.91 g/mol, XLogP of 9.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52944398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).