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

C122H134F2N4O20 — CID 159042557

About bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]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);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylic acid) (PubChem CID 159042557) has the molecular formula C122H134F2N4O20 and a molecular weight of 2014.42 g/mol. Its IUPAC name is bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylic acid).

Molecular Properties

• Compound Name: bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylic acid)
• PubChem CID: 159042557
• Molecular Formula: C122H134F2N4O20
• Molecular Weight: 2014.42 g/mol
• Exact Mass: 2012.96
• IUPAC Name: bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylic acid)
• SMILES: Cc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OC(C)C)CC4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OC(C)C)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/2C31H35NO5.2C30H32FNO5/c2*1-18(2)37-31(5)14-12-21(13-15-31)17-35-26-11-10-19(3)28-27(26)23(30(33)34)16-24(32-28)29-20(4)22-8-6-7-9-25(22)36-29;2*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/h2*6-11,16,18,21H,12-15,17H2,1-5H3,(H,33,34);2*4-9,16,20H,10-15,17H2,1-3H3,(H,33,34)
• InChIKey: JWGDKCAPBRPPBO-UHFFFAOYSA-N
• XLogP: 29.99
• TPSA: 327.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.42
LogP ≤ 5	29.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylic acid) (CID 159042557) is bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylic acid).

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

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

The InChIKey is JWGDKCAPBRPPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H35NO5.2C30H32FNO5/c2*1-18(2)37-31(5)14-12-21(13-15-31)17-35-26-11-10-19(3)28-27(26)23(30(33)34)16-24(32-28)29-20(4)22-8-6-7-9-25(22)36-29;2*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/h2*6-11,16,18,21H,12-15,17H2,1-5H3,(H,33,34);2*4-9,16,20H,10-15,17H2,1-3H3,(H,33,34).

What are the key properties of bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]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);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylic acid) has a molecular weight of 2014.42 g/mol, XLogP of 29.99, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylic acid) is sourced from PubChem (CID 159042557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).