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

C22H16ClFO2S — CID 52946898

IUPAC(E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C\c2ccc(Cl)cc2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C22H16ClFO2S/c1-26-19-10-4-16(5-11-19)22(25)21(14-15-2-6-17(23)7-3-15)27-20-12-8-18(24)9-13-20/h2-14H,1H3/b21-14+
InChIKeyVNWAGSQEYFWNOJ-KGENOOAVSA-N
MW398.89 g/mol
LogP6.50
Rot. Bonds6

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

(E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 52946898) has the molecular formula C22H16ClFO2S and a molecular weight of 398.89 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID52946898
Molecular FormulaC22H16ClFO2S
Molecular Weight398.89 g/mol
Exact Mass398.05
IUPAC Name(E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C\c2ccc(Cl)cc2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C22H16ClFO2S/c1-26-19-10-4-16(5-11-19)22(25)21(14-15-2-6-17(23)7-3-15)27-20-12-8-18(24)9-13-20/h2-14H,1H3/b21-14+
InChIKeyVNWAGSQEYFWNOJ-KGENOOAVSA-N
XLogP6.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)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)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one (CID 52946898) is (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C(=C\c2ccc(Cl)cc2)Sc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VNWAGSQEYFWNOJ-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16ClFO2S/c1-26-19-10-4-16(5-11-19)22(25)21(14-15-2-6-17(23)7-3-15)27-20-12-8-18(24)9-13-20/h2-14H,1H3/b21-14+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 398.89 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52946898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).