(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one

C24H20BrFO3S — CID 52944628

IUPAC(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one
SMILESCc1cc(C)cc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H20BrFO3S/c1-16-11-17(2)13-19(12-16)14-23(24(27)20-5-7-21(25)8-6-20)30(28,29)15-18-3-9-22(26)10-4-18/h3-14H,15H2,1-2H3/b23-14+
InChIKeyLRDQEYDFJLWBMU-OEAKJJBVSA-N
MW487.39 g/mol
LogP6.04
Rot. Bonds6

About (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one (PubChem CID 52944628) has the molecular formula C24H20BrFO3S and a molecular weight of 487.39 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one
PubChem CID52944628
Molecular FormulaC24H20BrFO3S
Molecular Weight487.39 g/mol
Exact Mass486.03
IUPAC Name(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one
SMILESCc1cc(C)cc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H20BrFO3S/c1-16-11-17(2)13-19(12-16)14-23(24(27)20-5-7-21(25)8-6-20)30(28,29)15-18-3-9-22(26)10-4-18/h3-14H,15H2,1-2H3/b23-14+
InChIKeyLRDQEYDFJLWBMU-OEAKJJBVSA-N
XLogP6.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one (CID 52944628) is (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one is Cc1cc(C)cc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(F)cc2)c1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one?
The InChIKey is LRDQEYDFJLWBMU-OEAKJJBVSA-N. The full InChI is InChI=1S/C24H20BrFO3S/c1-16-11-17(2)13-19(12-16)14-23(24(27)20-5-7-21(25)8-6-20)30(28,29)15-18-3-9-22(26)10-4-18/h3-14H,15H2,1-2H3/b23-14+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one has a molecular weight of 487.39 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 52944628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).