2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H44F4O — CID 139837246

About 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837246) has the molecular formula C30H44F4O and a molecular weight of 496.67 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139837246
• Molecular Formula: C30H44F4O
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.33
• IUPAC Name: 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCCC1CCC(C2CCC3CC(c4cc(F)c(OC(F)F)c(F)c4)CCC3C2)CC1
• InChI: InChI=1S/C30H44F4O/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-13-24-17-25(15-14-23(24)16-22)26-18-27(31)29(28(32)19-26)35-30(33)34/h18-25,30H,2-17H2,1H3
• InChIKey: VDHRDMZCWRYQDH-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	10.03
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-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837246) is 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCCC1CCC(C2CCC3CC(c4cc(F)c(OC(F)F)c(F)c4)CCC3C2)CC1.

What is the InChIKey of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is VDHRDMZCWRYQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F4O/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-13-24-17-25(15-14-23(24)16-22)26-18-27(31)29(28(32)19-26)35-30(33)34/h18-25,30H,2-17H2,1H3.

What are the key properties of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 496.67 g/mol, XLogP of 10.03, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).