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

C29H31F3O2 — CID 139868332

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

2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868332) has the molecular formula C29H31F3O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868332
• Molecular Formula: C29H31F3O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1ccc(C#Cc2ccc(C3CCC4CC(OCC)CCC4C3)c(F)c2F)cc1F
• InChI: InChI=1S/C29H31F3O2/c1-3-15-34-27-14-6-19(16-26(27)30)5-7-20-11-13-25(29(32)28(20)31)23-9-8-22-18-24(33-4-2)12-10-21(22)17-23/h3,6,11,13-14,16,21-24H,1,4,8-10,12,15,17-18H2,2H3
• InChIKey: HKPDMFMKMYZPHS-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868332) is 2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(C#Cc2ccc(C3CCC4CC(OCC)CCC4C3)c(F)c2F)cc1F.

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

The InChIKey is HKPDMFMKMYZPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O2/c1-3-15-34-27-14-6-19(16-26(27)30)5-7-20-11-13-25(29(32)28(20)31)23-9-8-22-18-24(33-4-2)12-10-21(22)17-23/h3,6,11,13-14,16,21-24H,1,4,8-10,12,15,17-18H2,2H3.

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

2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 468.56 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).