5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

C28H29NO5 — CID 129027776

IUPAC5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(O)CC4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C28H29NO5/c1-16-8-9-23(33-15-18-10-12-28(3,32)13-11-18)24-20(27(30)31)14-21(29-25(16)24)26-17(2)19-6-4-5-7-22(19)34-26/h4-9,14,18,32H,10-13,15H2,1-3H3,(H,30,31)
InChIKeyQTOHQJZJSVOADX-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.28
Rot. Bonds5

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

5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (PubChem CID 129027776) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
PubChem CID129027776
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(O)CC4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C28H29NO5/c1-16-8-9-23(33-15-18-10-12-28(3,32)13-11-18)24-20(27(30)31)14-21(29-25(16)24)26-17(2)19-6-4-5-7-22(19)34-26/h4-9,14,18,32H,10-13,15H2,1-3H3,(H,30,31)
InChIKeyQTOHQJZJSVOADX-UHFFFAOYSA-N
XLogP6.28
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid with MolForge

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Related Compounds

8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid
CID 145293155
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(3R)-oxan-3-yl]methoxy]quinoline-4-carboxylic acid
CID 146346028
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
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
5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 166690695
5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027703
5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 140923725
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid
CID 129028019
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid
CID 129027993
5-hydroxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 137049443
5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 126751216
5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027766

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (CID 129027776) is 5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-[(4-hydroxy-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)(O)CC4)ccc(C)c3n2)oc2ccccc12.
What is the InChIKey of 5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The InChIKey is QTOHQJZJSVOADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-16-8-9-23(33-15-18-10-12-28(3,32)13-11-18)24-20(27(30)31)14-21(29-25(16)24)26-17(2)19-6-4-5-7-22(19)34-26/h4-9,14,18,32H,10-13,15H2,1-3H3,(H,30,31).
What are the key properties of 5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 129027776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).