(E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C25H23FO5S — CID 52946458

IUPAC(E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C\c2c(OC)cc(OC)cc2OC)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FO5S/c1-28-18-9-5-16(6-10-18)25(27)24(32-20-11-7-17(26)8-12-20)15-21-22(30-3)13-19(29-2)14-23(21)31-4/h5-15H,1-4H3/b24-15+
InChIKeyOOKOHSDABKPYEH-BUVRLJJBSA-N
MW454.52 g/mol
LogP5.88
Rot. Bonds9

About (E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 52946458) has the molecular formula C25H23FO5S and a molecular weight of 454.52 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID52946458
Molecular FormulaC25H23FO5S
Molecular Weight454.52 g/mol
Exact Mass454.13
IUPAC Name(E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C\c2c(OC)cc(OC)cc2OC)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FO5S/c1-28-18-9-5-16(6-10-18)25(27)24(32-20-11-7-17(26)8-12-20)15-21-22(30-3)13-19(29-2)14-23(21)31-4/h5-15H,1-4H3/b24-15+
InChIKeyOOKOHSDABKPYEH-BUVRLJJBSA-N
XLogP5.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 52946458) is (E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C(=C\c2c(OC)cc(OC)cc2OC)Sc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is OOKOHSDABKPYEH-BUVRLJJBSA-N. The full InChI is InChI=1S/C25H23FO5S/c1-28-18-9-5-16(6-10-18)25(27)24(32-20-11-7-17(26)8-12-20)15-21-22(30-3)13-19(29-2)14-23(21)31-4/h5-15H,1-4H3/b24-15+.
What are the key properties of (E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 454.52 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52946458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).