4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C29H30FNO6S — CID 123817079

About 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 123817079) has the molecular formula C29H30FNO6S and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
• PubChem CID: 123817079
• Molecular Formula: C29H30FNO6S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.18
• IUPAC Name: 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
• SMILES: Cc1cc(OCCCS(C)(=O)=O)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)CC2C(C(=O)O)C32)c1
• InChI: InChI=1S/C29H30FNO6S/c1-16-11-25(36-9-4-10-38(3,34)35)31-17(2)26(16)18-5-8-24(30)20(12-18)15-37-21-6-7-22-19(13-21)14-23-27(22)28(23)29(32)33/h5-8,11-13,23,27-28H,4,9-10,14-15H2,1-3H3,(H,32,33)
• InChIKey: GKDRFAOJPADIGY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.87
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 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The IUPAC name of 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 123817079) is 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

What is the SMILES notation for 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The canonical SMILES for 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is Cc1cc(OCCCS(C)(=O)=O)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)CC2C(C(=O)O)C32)c1.

What is the InChIKey of 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The InChIKey is GKDRFAOJPADIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO6S/c1-16-11-25(36-9-4-10-38(3,34)35)31-17(2)26(16)18-5-8-24(30)20(12-18)15-37-21-6-7-22-19(13-21)14-23-27(22)28(23)29(32)33/h5-8,11-13,23,27-28H,4,9-10,14-15H2,1-3H3,(H,32,33).

What are the key properties of 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 539.63 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 123817079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).