3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C31H32F3NO6S — CID 123532097

About 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 123532097) has the molecular formula C31H32F3NO6S and a molecular weight of 603.66 g/mol. Its IUPAC name is 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
• PubChem CID: 123532097
• Molecular Formula: C31H32F3NO6S
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.19
• IUPAC Name: 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
• SMILES: CCc1cc2c(cc1OCc1ccc(C(F)(F)F)c(-c3ccc(OCCCS(C)(=O)=O)nc3C)c1)CC1C(C(=O)O)C21
• InChI: InChI=1S/C31H32F3NO6S/c1-4-19-13-22-20(14-24-28(22)29(24)30(36)37)15-26(19)41-16-18-6-8-25(31(32,33)34)23(12-18)21-7-9-27(35-17(21)2)40-10-5-11-42(3,38)39/h6-9,12-13,15,24,28-29H,4-5,10-11,14,16H2,1-3H3,(H,36,37)
• InChIKey: ONHNFEFWPNPJDW-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The IUPAC name of 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 123532097) is 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

What is the SMILES notation for 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The canonical SMILES for 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is CCc1cc2c(cc1OCc1ccc(C(F)(F)F)c(-c3ccc(OCCCS(C)(=O)=O)nc3C)c1)CC1C(C(=O)O)C21.

What is the InChIKey of 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The InChIKey is ONHNFEFWPNPJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3NO6S/c1-4-19-13-22-20(14-24-28(22)29(24)30(36)37)15-26(19)41-16-18-6-8-25(31(32,33)34)23(12-18)21-7-9-27(35-17(21)2)40-10-5-11-42(3,38)39/h6-9,12-13,15,24,28-29H,4-5,10-11,14,16H2,1-3H3,(H,36,37).

What are the key properties of 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 603.66 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 123532097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).