2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid

C27H24O4S — CID 11633659

About 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 11633659) has the molecular formula C27H24O4S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
• PubChem CID: 11633659
• Molecular Formula: C27H24O4S
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(SC/C=C(/C#CCO)c2ccc(-c3ccccc3)cc2)ccc1OCC(=O)O
• InChI: InChI=1S/C27H24O4S/c1-20-18-25(13-14-26(20)31-19-27(29)30)32-17-15-22(8-5-16-28)24-11-9-23(10-12-24)21-6-3-2-4-7-21/h2-4,6-7,9-15,18,28H,16-17,19H2,1H3,(H,29,30)/b22-15-
• InChIKey: LHFCUGLZBYJDQG-JCMHNJIXSA-N
• XLogP: 5.30
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid (CID 11633659) is 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SC/C=C(/C#CCO)c2ccc(-c3ccccc3)cc2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid?

The InChIKey is LHFCUGLZBYJDQG-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H24O4S/c1-20-18-25(13-14-26(20)31-19-27(29)30)32-17-15-22(8-5-16-28)24-11-9-23(10-12-24)21-6-3-2-4-7-21/h2-4,6-7,9-15,18,28H,16-17,19H2,1H3,(H,29,30)/b22-15-.

What are the key properties of 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid?

2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 444.55 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11633659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).