2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

C30H24BrClO3S — CID 66759699

About 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 66759699) has the molecular formula C30H24BrClO3S and a molecular weight of 579.94 g/mol. Its IUPAC name is 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
• PubChem CID: 66759699
• Molecular Formula: C30H24BrClO3S
• Molecular Weight: 579.94 g/mol
• Exact Mass: 578.03
• IUPAC Name: 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1OCC(=O)O
• InChI: InChI=1S/C30H24BrClO3S/c1-20-18-27(14-15-29(20)35-19-30(33)34)36-17-16-28(24-6-10-25(31)11-7-24)23-4-2-21(3-5-23)22-8-12-26(32)13-9-22/h2-16,18H,17,19H2,1H3,(H,33,34)
• InChIKey: XLKWFFBLXJBHEI-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.94
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 66759699) is 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?

The InChIKey is XLKWFFBLXJBHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrClO3S/c1-20-18-27(14-15-29(20)35-19-30(33)34)36-17-16-28(24-6-10-25(31)11-7-24)23-4-2-21(3-5-23)22-8-12-26(32)13-9-22/h2-16,18H,17,19H2,1H3,(H,33,34).

What are the key properties of 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?

2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 579.94 g/mol, XLogP of 8.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 66759699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).