2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene

C42H53F3O — CID 67738967

About 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene (PubChem CID 67738967) has the molecular formula C42H53F3O and a molecular weight of 630.88 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
• PubChem CID: 67738967
• Molecular Formula: C42H53F3O
• Molecular Weight: 630.88 g/mol
• Exact Mass: 630.40
• IUPAC Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
• SMILES: CCCCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C42H53F3O/c1-3-5-7-8-9-11-30-12-14-31(15-13-30)32-16-18-33(19-17-32)36-24-25-37(39(43)29-36)34-20-22-35(23-21-34)38-26-27-40(42(45)41(38)44)46-28-10-6-4-2/h18,20-27,29-32H,3-17,19,28H2,1-2H3
• InChIKey: RHJRAPIPCNDNJR-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.88
LogP ≤ 5	13.36
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 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene (CID 67738967) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene.

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

The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene is CCCCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1.

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

The InChIKey is RHJRAPIPCNDNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F3O/c1-3-5-7-8-9-11-30-12-14-31(15-13-30)32-16-18-33(19-17-32)36-24-25-37(39(43)29-36)34-20-22-35(23-21-34)38-26-27-40(42(45)41(38)44)46-28-10-6-4-2/h18,20-27,29-32H,3-17,19,28H2,1-2H3.

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

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene has a molecular weight of 630.88 g/mol, XLogP of 13.36, 15 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-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene is sourced from PubChem (CID 67738967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).