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

C36H29BrO3S — CID 10348941

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

2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 10348941) has the molecular formula C36H29BrO3S and a molecular weight of 621.60 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
• PubChem CID: 10348941
• Molecular Formula: C36H29BrO3S
• Molecular Weight: 621.60 g/mol
• Exact Mass: 620.10
• IUPAC Name: 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(SC/C=C(\c2ccc(Br)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)ccc1OCC(=O)O
• InChI: InChI=1S/C36H29BrO3S/c1-25-23-33(19-20-35(25)40-24-36(38)39)41-22-21-34(31-15-17-32(37)18-16-31)30-13-11-29(12-14-30)28-9-7-27(8-10-28)26-5-3-2-4-6-26/h2-21,23H,22,24H2,1H3,(H,38,39)/b34-21-
• InChIKey: DJIIYNZFIOWIST-ZXSNDDASSA-N
• XLogP: 9.78
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.60
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 10348941) is 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SC/C=C(\c2ccc(Br)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)ccc1OCC(=O)O.

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

The InChIKey is DJIIYNZFIOWIST-ZXSNDDASSA-N. The full InChI is InChI=1S/C36H29BrO3S/c1-25-23-33(19-20-35(25)40-24-36(38)39)41-22-21-34(31-15-17-32(37)18-16-31)30-13-11-29(12-14-30)28-9-7-27(8-10-28)26-5-3-2-4-6-26/h2-21,23H,22,24H2,1H3,(H,38,39)/b34-21-.

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

2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 621.60 g/mol, XLogP of 9.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10348941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).