(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C25H22ClFO6S — CID 52946851

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C25H22ClFO6S/c1-31-20-12-22(32-2)21(23(13-20)33-3)14-24(25(28)17-6-8-18(26)9-7-17)34(29,30)15-16-4-10-19(27)11-5-16/h4-14H,15H2,1-3H3/b24-14+
InChIKeyPGEKKGIEQVOVOC-ZVHZXABRSA-N
MW504.96 g/mol
LogP5.34
Rot. Bonds9

About (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 52946851) has the molecular formula C25H22ClFO6S and a molecular weight of 504.96 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID52946851
Molecular FormulaC25H22ClFO6S
Molecular Weight504.96 g/mol
Exact Mass504.08
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C25H22ClFO6S/c1-31-20-12-22(32-2)21(23(13-20)33-3)14-24(25(28)17-6-8-18(26)9-7-17)34(29,30)15-16-4-10-19(27)11-5-16/h4-14H,15H2,1-3H3/b24-14+
InChIKeyPGEKKGIEQVOVOC-ZVHZXABRSA-N
XLogP5.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.96
LogP ≤ 55.34
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)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 52946851) is (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is PGEKKGIEQVOVOC-ZVHZXABRSA-N. The full InChI is InChI=1S/C25H22ClFO6S/c1-31-20-12-22(32-2)21(23(13-20)33-3)14-24(25(28)17-6-8-18(26)9-7-17)34(29,30)15-16-4-10-19(27)11-5-16/h4-14H,15H2,1-3H3/b24-14+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 504.96 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52946851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).