2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H33F3O — CID 139868708

About 2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868708) has the molecular formula C31H33F3O and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868708
• Molecular Formula: C31H33F3O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: 2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3cc(F)c(C#Cc4ccc(OCC=C)c(F)c4)c(F)c3)CCC2C1
• InChI: InChI=1S/C31H33F3O/c1-3-5-6-21-7-10-24-18-25(12-11-23(24)16-21)26-19-28(32)27(29(33)20-26)13-8-22-9-14-31(30(34)17-22)35-15-4-2/h3-4,9,14,17,19-21,23-25H,1-2,5-7,10-12,15-16,18H2
• InChIKey: SDRFNYKYWORAGL-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	8.33
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-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868708) is 2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3cc(F)c(C#Cc4ccc(OCC=C)c(F)c4)c(F)c3)CCC2C1.

What is the InChIKey of 2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is SDRFNYKYWORAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O/c1-3-5-6-21-7-10-24-18-25(12-11-23(24)16-21)26-19-28(32)27(29(33)20-26)13-8-22-9-14-31(30(34)17-22)35-15-4-2/h3-4,9,14,17,19-21,23-25H,1-2,5-7,10-12,15-16,18H2.

What are the key properties of 2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 478.60 g/mol, XLogP of 8.33, 7 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-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).