5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene

C37H45FO2 — CID 166841465

About 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene

5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 166841465) has the molecular formula C37H45FO2 and a molecular weight of 540.76 g/mol. Its IUPAC name is 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene.

Molecular Properties

• Compound Name: 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene
• PubChem CID: 166841465
• Molecular Formula: C37H45FO2
• Molecular Weight: 540.76 g/mol
• Exact Mass: 540.34
• IUPAC Name: 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene
• SMILES: COc1ccc(C2=C(c3ccc(OC4CCC(CCCCCF)CC4)cc3)c3ccc(C)cc3CCC2)c(C)c1
• InChI: InChI=1S/C37H45FO2/c1-26-11-21-35-30(24-26)9-7-10-36(34-22-20-33(39-3)25-27(34)2)37(35)29-14-18-32(19-15-29)40-31-16-12-28(13-17-31)8-5-4-6-23-38/h11,14-15,18-22,24-25,28,31H,4-10,12-13,16-17,23H2,1-3H3
• InChIKey: ICRBPEWPXODCGD-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.76
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
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 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene?

The IUPAC name of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene (CID 166841465) is 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene.

What is the SMILES notation for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene?

The canonical SMILES for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene is COc1ccc(C2=C(c3ccc(OC4CCC(CCCCCF)CC4)cc3)c3ccc(C)cc3CCC2)c(C)c1.

What is the InChIKey of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene?

The InChIKey is ICRBPEWPXODCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FO2/c1-26-11-21-35-30(24-26)9-7-10-36(34-22-20-33(39-3)25-27(34)2)37(35)29-14-18-32(19-15-29)40-31-16-12-28(13-17-31)8-5-4-6-23-38/h11,14-15,18-22,24-25,28,31H,4-10,12-13,16-17,23H2,1-3H3.

What are the key properties of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene?

5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 540.76 g/mol, XLogP of 10.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 166841465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).