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

C26H28F4O — CID 139869134

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

2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869134) has the molecular formula C26H28F4O and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139869134
• Molecular Formula: C26H28F4O
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21
• IUPAC Name: 2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/C1CCC2CC(c3cc(F)c(-c4cc(F)c(OC)c(F)c4)c(F)c3)CCC2C1
• InChI: InChI=1S/C26H28F4O/c1-3-4-15-5-6-17-10-18(8-7-16(17)9-15)19-11-21(27)25(22(28)12-19)20-13-23(29)26(31-2)24(30)14-20/h3-4,11-18H,5-10H2,1-2H3/b4-3+
• InChIKey: IADBEOKZBJUOGJ-ONEGZZNKSA-N
• XLogP: 7.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	7.79
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-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869134) is 2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-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-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/C1CCC2CC(c3cc(F)c(-c4cc(F)c(OC)c(F)c4)c(F)c3)CCC2C1.

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

The InChIKey is IADBEOKZBJUOGJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H28F4O/c1-3-4-15-5-6-17-10-18(8-7-16(17)9-15)19-11-21(27)25(22(28)12-19)20-13-23(29)26(31-2)24(30)14-20/h3-4,11-18H,5-10H2,1-2H3/b4-3+.

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

2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 432.50 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).