2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene

C38H43F3O — CID 67738928

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

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene (PubChem CID 67738928) has the molecular formula C38H43F3O and a molecular weight of 572.76 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
• PubChem CID: 67738928
• Molecular Formula: C38H43F3O
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.33
• IUPAC Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
• SMILES: C=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)cc3F)cc2)c(F)c1F
• InChI: InChI=1S/C38H43F3O/c1-3-5-6-7-26-8-10-27(11-9-26)28-12-14-29(15-13-28)32-20-21-33(35(39)25-32)30-16-18-31(19-17-30)34-22-23-36(42-24-4-2)38(41)37(34)40/h4,14,16-23,25-28H,2-3,5-13,15,24H2,1H3
• InChIKey: CWAKHWIEYNQIDR-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	11.57
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 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene (CID 67738928) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene.

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

The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene is C=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)cc3F)cc2)c(F)c1F.

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

The InChIKey is CWAKHWIEYNQIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3O/c1-3-5-6-7-26-8-10-27(11-9-26)28-12-14-29(15-13-28)32-20-21-33(35(39)25-32)30-16-18-31(19-17-30)34-22-23-36(42-24-4-2)38(41)37(34)40/h4,14,16-23,25-28H,2-3,5-13,15,24H2,1H3.

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

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene has a molecular weight of 572.76 g/mol, XLogP of 11.57, 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-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene is sourced from PubChem (CID 67738928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).