5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid)

C89H93F4N3O15 — CID 165064662

About 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid)

5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid) (PubChem CID 165064662) has the molecular formula C89H93F4N3O15 and a molecular weight of 1520.72 g/mol. Its IUPAC name is 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid).

Molecular Properties

• Compound Name: 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid)
• PubChem CID: 165064662
• Molecular Formula: C89H93F4N3O15
• Molecular Weight: 1520.72 g/mol
• Exact Mass: 1519.65
• IUPAC Name: 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid)
• SMILES: Cc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OC(F)F)CC4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OCCF)CC4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OCCF)CC4)ccc(C)c3n2)oc2ccccc12
• InChI: InChI=1S/2C30H32FNO5.C29H29F2NO5/c2*1-18-8-9-25(35-17-20-10-12-30(3,13-11-20)36-15-14-31)26-22(29(33)34)16-23(32-27(18)26)28-19(2)21-6-4-5-7-24(21)37-28;1-16-8-9-23(35-15-18-10-12-29(3,13-11-18)37-28(30)31)24-20(27(33)34)14-21(32-25(16)24)26-17(2)19-6-4-5-7-22(19)36-26/h2*4-9,16,20H,10-15,17H2,1-3H3,(H,33,34);4-9,14,18,28H,10-13,15H2,1-3H3,(H,33,34)
• InChIKey: RTPLNQQEMIGPHA-UHFFFAOYSA-N
• XLogP: 22.08
• TPSA: 245.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.72
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid)?

The IUPAC name of 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid) (CID 165064662) is 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid).

What is the SMILES notation for 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid)?

The canonical SMILES for 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid) is Cc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OC(F)F)CC4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OCCF)CC4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OCCF)CC4)ccc(C)c3n2)oc2ccccc12.

What is the InChIKey of 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid)?

The InChIKey is RTPLNQQEMIGPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H32FNO5.C29H29F2NO5/c2*1-18-8-9-25(35-17-20-10-12-30(3,13-11-20)36-15-14-31)26-22(29(33)34)16-23(32-27(18)26)28-19(2)21-6-4-5-7-24(21)37-28;1-16-8-9-23(35-15-18-10-12-29(3,13-11-18)37-28(30)31)24-20(27(33)34)14-21(32-25(16)24)26-17(2)19-6-4-5-7-22(19)36-26/h2*4-9,16,20H,10-15,17H2,1-3H3,(H,33,34);4-9,14,18,28H,10-13,15H2,1-3H3,(H,33,34).

What are the key properties of 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid)?

5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid) has a molecular weight of 1520.72 g/mol, XLogP of 22.08, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid) is sourced from PubChem (CID 165064662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).