1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene

C38H44F4O — CID 67739921

About 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene

1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene (PubChem CID 67739921) has the molecular formula C38H44F4O and a molecular weight of 592.76 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
• PubChem CID: 67739921
• Molecular Formula: C38H44F4O
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.33
• IUPAC Name: 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
• SMILES: CCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C38H44F4O/c1-3-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)31-20-21-32(36(40)35(31)39)29-16-18-30(19-17-29)33-22-23-34(43-24-4-2)38(42)37(33)41/h14,16-23,25-27H,3-13,15,24H2,1-2H3
• InChIKey: FTPFBGVBQFUWLM-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene?

The IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene (CID 67739921) is 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene.

What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene?

The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene is CCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.

What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene?

The InChIKey is FTPFBGVBQFUWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F4O/c1-3-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)31-20-21-32(36(40)35(31)39)29-16-18-30(19-17-29)33-22-23-34(43-24-4-2)38(42)37(33)41/h14,16-23,25-27H,3-13,15,24H2,1-2H3.

What are the key properties of 1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene?

1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene has a molecular weight of 592.76 g/mol, XLogP of 11.94, 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-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene is sourced from PubChem (CID 67739921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).