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

C25H22BrClO6S — CID 68539363

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

1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 68539363) has the molecular formula C25H22BrClO6S and a molecular weight of 565.87 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 68539363
• Molecular Formula: C25H22BrClO6S
• Molecular Weight: 565.87 g/mol
• Exact Mass: 564.00
• IUPAC Name: 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(OC)c(C=C(C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C25H22BrClO6S/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
• InChIKey: LXIIBSYUVGCBHV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.87
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 68539363) is 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(C=C(C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)c(OC)c1.

What is the InChIKey of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is LXIIBSYUVGCBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClO6S/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.

What are the key properties of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?

1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 565.87 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68539363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).