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

C32H35F3O — CID 139866748

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

2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866748) has the molecular formula C32H35F3O and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866748
• Molecular Formula: C32H35F3O
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.26
• IUPAC Name: 2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3ccc(C#Cc4ccc(OC/C=C/C)cc4F)c(F)c3F)CCC2C1
• InChI: InChI=1S/C32H35F3O/c1-3-5-7-22-8-9-26-20-27(13-12-25(26)19-22)29-17-15-24(31(34)32(29)35)11-10-23-14-16-28(21-30(23)33)36-18-6-4-2/h3-4,6,14-17,21-22,25-27H,1,5,7-9,12-13,18-20H2,2H3/b6-4+
• InChIKey: NGCXTJXGWNROLC-GQCTYLIASA-N
• XLogP: 8.72
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	8.72
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-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866748) is 2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3ccc(C#Cc4ccc(OC/C=C/C)cc4F)c(F)c3F)CCC2C1.

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

The InChIKey is NGCXTJXGWNROLC-GQCTYLIASA-N. The full InChI is InChI=1S/C32H35F3O/c1-3-5-7-22-8-9-26-20-27(13-12-25(26)19-22)29-17-15-24(31(34)32(29)35)11-10-23-14-16-28(21-30(23)33)36-18-6-4-2/h3-4,6,14-17,21-22,25-27H,1,5,7-9,12-13,18-20H2,2H3/b6-4+.

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

2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 492.63 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).