[5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol

C31H32F4O5S — CID 123840673

About [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol

[5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol (PubChem CID 123840673) has the molecular formula C31H32F4O5S and a molecular weight of 592.65 g/mol. Its IUPAC name is [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol.

Molecular Properties

• Compound Name: [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol
• PubChem CID: 123840673
• Molecular Formula: C31H32F4O5S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• IUPAC Name: [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol
• SMILES: C=C1CC=C2C(=CC1OCc1cc(-c3ccc(OCCCS(C)(=O)=O)cc3C(F)(F)F)ccc1F)CC1C(CO)C21
• InChI: InChI=1S/C31H32F4O5S/c1-18-4-7-24-20(13-25-26(16-36)30(24)25)14-29(18)40-17-21-12-19(5-9-28(21)32)23-8-6-22(15-27(23)31(33,34)35)39-10-3-11-41(2,37)38/h5-9,12,14-15,25-26,29-30,36H,1,3-4,10-11,13,16-17H2,2H3
• InChIKey: QGQYVJVUPSCMRM-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol?

The IUPAC name of [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol (CID 123840673) is [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol.

What is the SMILES notation for [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol?

The canonical SMILES for [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol is C=C1CC=C2C(=CC1OCc1cc(-c3ccc(OCCCS(C)(=O)=O)cc3C(F)(F)F)ccc1F)CC1C(CO)C21.

What is the InChIKey of [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol?

The InChIKey is QGQYVJVUPSCMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4O5S/c1-18-4-7-24-20(13-25-26(16-36)30(24)25)14-29(18)40-17-21-12-19(5-9-28(21)32)23-8-6-22(15-27(23)31(33,34)35)39-10-3-11-41(2,37)38/h5-9,12,14-15,25-26,29-30,36H,1,3-4,10-11,13,16-17H2,2H3.

What are the key properties of [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol?

[5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol has a molecular weight of 592.65 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol is sourced from PubChem (CID 123840673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).