2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene

C34H40F2O — CID 123196685

About 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene

2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene (PubChem CID 123196685) has the molecular formula C34H40F2O and a molecular weight of 502.69 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene
• PubChem CID: 123196685
• Molecular Formula: C34H40F2O
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.30
• IUPAC Name: 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene
• SMILES: CC=COc1ccc(C2CCC(CCc3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)c(F)c1F
• InChI: InChI=1S/C34H40F2O/c1-3-5-6-7-25-10-16-28(17-11-25)29-18-12-26(13-19-29)8-9-27-14-20-30(21-15-27)31-22-23-32(37-24-4-2)34(36)33(31)35/h4,10-13,16-19,22-24,27,30H,3,5-9,14-15,20-21H2,1-2H3
• InChIKey: AEGFWFWYJMJJCX-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene (CID 123196685) is 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene?

The canonical SMILES for 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene is CC=COc1ccc(C2CCC(CCc3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)c(F)c1F.

What is the InChIKey of 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene?

The InChIKey is AEGFWFWYJMJJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2O/c1-3-5-6-7-25-10-16-28(17-11-25)29-18-12-26(13-19-29)8-9-27-14-20-30(21-15-27)31-22-23-32(37-24-4-2)34(36)33(31)35/h4,10-13,16-19,22-24,27,30H,3,5-9,14-15,20-21H2,1-2H3.

What are the key properties of 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene?

2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene has a molecular weight of 502.69 g/mol, XLogP of 10.18, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene is sourced from PubChem (CID 123196685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).