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

C29H33F3O — CID 139866853

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

2-[4-[4-[(E)-but-2-enoxy]-3-fluorophenyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866853) has the molecular formula C29H33F3O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[4-[4-[(E)-but-2-enoxy]-3-fluorophenyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-but-2-enoxy]-3-fluorophenyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866853
• Molecular Formula: C29H33F3O
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.25
• IUPAC Name: 2-[4-[4-[(E)-but-2-enoxy]-3-fluorophenyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/COc1ccc(-c2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2F)cc1F
• InChI: InChI=1S/C29H33F3O/c1-3-5-15-33-27-14-11-23(18-26(27)30)25-13-12-24(28(31)29(25)32)22-10-9-20-16-19(6-4-2)7-8-21(20)17-22/h3-6,11-14,18-22H,7-10,15-17H2,1-2H3/b5-3+,6-4+
• InChIKey: IWIZBVGBUILMPR-GGWOSOGESA-N
• XLogP: 8.60
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	8.60
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-[4-[4-[(E)-but-2-enoxy]-3-fluorophenyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[4-[(E)-but-2-enoxy]-3-fluorophenyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866853) is 2-[4-[4-[(E)-but-2-enoxy]-3-fluorophenyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[4-[(E)-but-2-enoxy]-3-fluorophenyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/COc1ccc(-c2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2F)cc1F.

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

The InChIKey is IWIZBVGBUILMPR-GGWOSOGESA-N. The full InChI is InChI=1S/C29H33F3O/c1-3-5-15-33-27-14-11-23(18-26(27)30)25-13-12-24(28(31)29(25)32)22-10-9-20-16-19(6-4-2)7-8-21(20)17-22/h3-6,11-14,18-22H,7-10,15-17H2,1-2H3/b5-3+,6-4+.

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

2-[4-[4-[(E)-but-2-enoxy]-3-fluorophenyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 454.58 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-but-2-enoxy]-3-fluorophenyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).