(E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one

C24H21FO5S — CID 166633450

IUPAC(E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(-c2ccccc2S(C)(=O)=O)c(OC)cc1/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FO5S/c1-29-22-15-20(19-6-4-5-7-24(19)31(3,27)28)23(30-2)14-17(22)10-13-21(26)16-8-11-18(25)12-9-16/h4-15H,1-3H3/b13-10+
InChIKeyFMNAQWSTNYMGQS-JLHYYAGUSA-N
MW440.49 g/mol
LogP4.81
Rot. Bonds7

About (E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 166633450) has the molecular formula C24H21FO5S and a molecular weight of 440.49 g/mol. Its IUPAC name is (E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID166633450
Molecular FormulaC24H21FO5S
Molecular Weight440.49 g/mol
Exact Mass440.11
IUPAC Name(E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(-c2ccccc2S(C)(=O)=O)c(OC)cc1/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FO5S/c1-29-22-15-20(19-6-4-5-7-24(19)31(3,27)28)23(30-2)14-17(22)10-13-21(26)16-8-11-18(25)12-9-16/h4-15H,1-3H3/b13-10+
InChIKeyFMNAQWSTNYMGQS-JLHYYAGUSA-N
XLogP4.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 166633450) is (E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one is COc1cc(-c2ccccc2S(C)(=O)=O)c(OC)cc1/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is FMNAQWSTNYMGQS-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H21FO5S/c1-29-22-15-20(19-6-4-5-7-24(19)31(3,27)28)23(30-2)14-17(22)10-13-21(26)16-8-11-18(25)12-9-16/h4-15H,1-3H3/b13-10+.
What are the key properties of (E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 440.49 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 166633450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).