6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C34H35Cl2FO3 — CID 169239105

About 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239105) has the molecular formula C34H35Cl2FO3 and a molecular weight of 581.56 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239105
• Molecular Formula: C34H35Cl2FO3
• Molecular Weight: 581.56 g/mol
• Exact Mass: 580.19
• IUPAC Name: 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCC(CCCCCF)C2)cc1
• InChI: InChI=1S/C34H35Cl2FO3/c35-26-12-17-30(32(36)21-26)31-7-4-6-24-20-25(34(38)39)11-16-29(24)33(31)23-9-14-27(15-10-23)40-28-13-8-22(19-28)5-2-1-3-18-37/h9-12,14-17,20-22,28H,1-8,13,18-19H2,(H,38,39)/t22?,28-/m0/s1
• InChIKey: JHUSUVVENCCWJB-WNWQKLGWSA-N
• XLogP: 10.06
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239105) is 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCC(CCCCCF)C2)cc1.

What is the InChIKey of 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is JHUSUVVENCCWJB-WNWQKLGWSA-N. The full InChI is InChI=1S/C34H35Cl2FO3/c35-26-12-17-30(32(36)21-26)31-7-4-6-24-20-25(34(38)39)11-16-29(24)33(31)23-9-14-27(15-10-23)40-28-13-8-22(19-28)5-2-1-3-18-37/h9-12,14-17,20-22,28H,1-8,13,18-19H2,(H,38,39)/t22?,28-/m0/s1.

What are the key properties of 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 581.56 g/mol, XLogP of 10.06, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).