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

C28H29F3O — CID 139866710

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

2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866710) has the molecular formula C28H29F3O and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866710
• Molecular Formula: C28H29F3O
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.22
• IUPAC Name: 2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/C1CCC2CC(c3cc(F)c(C#Cc4ccc(OC)c(F)c4)c(F)c3)CCC2C1
• InChI: InChI=1S/C28H29F3O/c1-3-4-18-5-8-21-15-22(10-9-20(21)13-18)23-16-25(29)24(26(30)17-23)11-6-19-7-12-28(32-2)27(31)14-19/h3-4,7,12,14,16-18,20-22H,5,8-10,13,15H2,1-2H3/b4-3+
• InChIKey: BIUFMRNSWPZXHP-ONEGZZNKSA-N
• XLogP: 7.39
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	7.39
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-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866710) is 2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/C1CCC2CC(c3cc(F)c(C#Cc4ccc(OC)c(F)c4)c(F)c3)CCC2C1.

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

The InChIKey is BIUFMRNSWPZXHP-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H29F3O/c1-3-4-18-5-8-21-15-22(10-9-20(21)13-18)23-16-25(29)24(26(30)17-23)11-6-19-7-12-28(32-2)27(31)14-19/h3-4,7,12,14,16-18,20-22H,5,8-10,13,15H2,1-2H3/b4-3+.

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

2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 438.53 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).