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

C29H34F2O — CID 139869738

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

2-but-3-enyl-6-[3,5-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869738) has the molecular formula C29H34F2O and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-but-3-enyl-6-[3,5-difluoro-4-(4-prop-2-enoxyphenyl)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-(4-prop-2-enoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139869738
• Molecular Formula: C29H34F2O
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.26
• IUPAC Name: 2-but-3-enyl-6-[3,5-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3cc(F)c(-c4ccc(OCC=C)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C29H34F2O/c1-3-5-6-20-7-8-23-17-24(10-9-22(23)16-20)25-18-27(30)29(28(31)19-25)21-11-13-26(14-12-21)32-15-4-2/h3-4,11-14,18-20,22-24H,1-2,5-10,15-17H2
• InChIKey: MIPVQESIWDOZEQ-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[3,5-difluoro-4-(4-prop-2-enoxyphenyl)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-(4-prop-2-enoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869738) is 2-but-3-enyl-6-[3,5-difluoro-4-(4-prop-2-enoxyphenyl)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-(4-prop-2-enoxyphenyl)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-(4-prop-2-enoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3cc(F)c(-c4ccc(OCC=C)cc4)c(F)c3)CCC2C1.

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

The InChIKey is MIPVQESIWDOZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2O/c1-3-5-6-20-7-8-23-17-24(10-9-22(23)16-20)25-18-27(30)29(28(31)19-25)21-11-13-26(14-12-21)32-15-4-2/h3-4,11-14,18-20,22-24H,1-2,5-10,15-17H2.

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

2-but-3-enyl-6-[3,5-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 436.59 g/mol, XLogP of 8.46, 8 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-(4-prop-2-enoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).