1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene

C34H38F4O — CID 77343618

About 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene

1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene (PubChem CID 77343618) has the molecular formula C34H38F4O and a molecular weight of 538.67 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
• PubChem CID: 77343618
• Molecular Formula: C34H38F4O
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.29
• IUPAC Name: 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
• SMILES: CC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C34H38F4O/c1-3-5-7-9-23-10-12-24(13-11-23)27-18-19-28(32(36)31(27)35)25-14-16-26(17-15-25)29-20-21-30(34(38)33(29)37)39-22-8-6-4-2/h3,5,14-21,23-24H,4,6-13,22H2,1-2H3
• InChIKey: DCLMUSVVFDCWFW-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene?

The IUPAC name of 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene (CID 77343618) is 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene.

What is the SMILES notation for 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene?

The canonical SMILES for 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene is CC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)c(F)c2F)CC1.

What is the InChIKey of 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene?

The InChIKey is DCLMUSVVFDCWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4O/c1-3-5-7-9-23-10-12-24(13-11-23)27-18-19-28(32(36)31(27)35)25-14-16-26(17-15-25)29-20-21-30(34(38)33(29)37)39-22-8-6-4-2/h3,5,14-21,23-24H,4,6-13,22H2,1-2H3.

What are the key properties of 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene?

1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene has a molecular weight of 538.67 g/mol, XLogP of 10.78, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene is sourced from PubChem (CID 77343618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).