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

C38H43F3O — CID 77345699

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

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene (PubChem CID 77345699) has the molecular formula C38H43F3O and a molecular weight of 572.76 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
• PubChem CID: 77345699
• Molecular Formula: C38H43F3O
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.33
• IUPAC Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
• SMILES: CC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C38H43F3O/c1-3-5-6-24-42-36-23-22-34(37(40)38(36)41)31-18-14-29(15-19-31)32-20-21-33(35(39)25-32)30-16-12-28(13-17-30)27-10-8-26(7-4-2)9-11-27/h4,7,14-16,18-23,25-28H,3,5-6,8-13,17,24H2,1-2H3
• InChIKey: ZHHLPIAUAASTRJ-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• 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-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene (CID 77345699) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene.

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

The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene is CC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.

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

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

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

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene has a molecular weight of 572.76 g/mol, XLogP of 11.57, 10 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-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene is sourced from PubChem (CID 77345699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).