5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

C33H38O5S — CID 123956545

About 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 123956545) has the molecular formula C33H38O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 123956545
• Molecular Formula: C33H38O5S
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.24
• IUPAC Name: 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: CCCCCC(OCc1ccc(OC)cc1)c1ccc([C@H]2C(=O)C=C[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
• InChI: InChI=1S/C33H38O5S/c1-3-4-5-9-30(38-22-23-10-17-27(37-2)18-11-23)24-12-14-26(15-13-24)32-25(16-20-29(32)34)7-6-8-28-19-21-31(39-28)33(35)36/h10-21,25,30,32H,3-9,22H2,1-2H3,(H,35,36)/t25-,30?,32-/m0/s1
• InChIKey: AWBNBZFGCNYLRT-RNYLIRGASA-N
• XLogP: 8.15
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 123956545) is 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is CCCCCC(OCc1ccc(OC)cc1)c1ccc([C@H]2C(=O)C=C[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.

What is the InChIKey of 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is AWBNBZFGCNYLRT-RNYLIRGASA-N. The full InChI is InChI=1S/C33H38O5S/c1-3-4-5-9-30(38-22-23-10-17-27(37-2)18-11-23)24-12-14-26(15-13-24)32-25(16-20-29(32)34)7-6-8-28-19-21-31(39-28)33(35)36/h10-21,25,30,32H,3-9,22H2,1-2H3,(H,35,36)/t25-,30?,32-/m0/s1.

What are the key properties of 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 546.73 g/mol, XLogP of 8.15, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 123956545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).