2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H29F5O — CID 139868741

About 2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868741) has the molecular formula C29H29F5O and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868741
• Molecular Formula: C29H29F5O
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.21
• IUPAC Name: 2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3ccc(C#Cc4cc(F)c(OC(F)F)c(F)c4)c(F)c3)CCC2C1
• InChI: InChI=1S/C29H29F5O/c1-2-3-4-18-5-8-22-16-23(12-11-21(22)13-18)24-10-9-20(25(30)17-24)7-6-19-14-26(31)28(27(32)15-19)35-29(33)34/h2,9-10,14-15,17-18,21-23,29H,1,3-5,8,11-13,16H2
• InChIKey: FGNHAKSMCPYWRW-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868741) is 2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3ccc(C#Cc4cc(F)c(OC(F)F)c(F)c4)c(F)c3)CCC2C1.

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

The InChIKey is FGNHAKSMCPYWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5O/c1-2-3-4-18-5-8-22-16-23(12-11-21(22)13-18)24-10-9-20(25(30)17-24)7-6-19-14-26(31)28(27(32)15-19)35-29(33)34/h2,9-10,14-15,17-18,21-23,29H,1,3-5,8,11-13,16H2.

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

2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 488.54 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).