2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene

C36H41F3O — CID 77343719

About 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene

2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene (PubChem CID 77343719) has the molecular formula C36H41F3O and a molecular weight of 546.72 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene
• PubChem CID: 77343719
• Molecular Formula: C36H41F3O
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.31
• IUPAC Name: 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene
• SMILES: CC=CC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2)CC1
• InChI: InChI=1S/C36H41F3O/c1-3-5-6-7-8-9-10-24-40-34-23-22-32(35(38)36(34)39)29-18-16-28(17-19-29)31-21-20-30(25-33(31)37)27-14-12-26(11-4-2)13-15-27/h4,11,14,16-23,25-26H,3,5-10,12-13,15,24H2,1-2H3
• InChIKey: HSNKFIKUXVYJSW-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	11.33
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-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene (CID 77343719) is 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene.

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

The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene is CC=CC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2)CC1.

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

The InChIKey is HSNKFIKUXVYJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3O/c1-3-5-6-7-8-9-10-24-40-34-23-22-32(35(38)36(34)39)29-18-16-28(17-19-29)31-21-20-30(25-33(31)37)27-14-12-26(11-4-2)13-15-27/h4,11,14,16-23,25-26H,3,5-10,12-13,15,24H2,1-2H3.

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

2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene has a molecular weight of 546.72 g/mol, XLogP of 11.33, 13 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-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene is sourced from PubChem (CID 77343719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).