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

C23H19FO4S — CID 24962917

IUPAC(E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C\c2ccc(OC)c(O)c2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FO4S/c1-27-18-8-4-16(5-9-18)23(26)22(29-19-10-6-17(24)7-11-19)14-15-3-12-21(28-2)20(25)13-15/h3-14,25H,1-2H3/b22-14+
InChIKeyXQFLNBXTSGPDHN-HYARGMPZSA-N
MW410.47 g/mol
LogP5.56
Rot. Bonds7

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

(E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 24962917) has the molecular formula C23H19FO4S and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID24962917
Molecular FormulaC23H19FO4S
Molecular Weight410.47 g/mol
Exact Mass410.10
IUPAC Name(E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C\c2ccc(OC)c(O)c2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FO4S/c1-27-18-8-4-16(5-9-18)23(26)22(29-19-10-6-17(24)7-11-19)14-15-3-12-21(28-2)20(25)13-15/h3-14,25H,1-2H3/b22-14+
InChIKeyXQFLNBXTSGPDHN-HYARGMPZSA-N
XLogP5.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-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)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 24962917) is (E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C(=C\c2ccc(OC)c(O)c2)Sc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is XQFLNBXTSGPDHN-HYARGMPZSA-N. The full InChI is InChI=1S/C23H19FO4S/c1-27-18-8-4-16(5-9-18)23(26)22(29-19-10-6-17(24)7-11-19)14-15-3-12-21(28-2)20(25)13-15/h3-14,25H,1-2H3/b22-14+.
What are the key properties of (E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 410.47 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)sulfanyl-3-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24962917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).