5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

C27H20N2O4 — CID 126751216

IUPAC5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(NC(=O)c4ccccc4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C27H20N2O4/c1-15-12-13-20(29-26(30)17-8-4-3-5-9-17)23-19(27(31)32)14-21(28-24(15)23)25-16(2)18-10-6-7-11-22(18)33-25/h3-14H,1-2H3,(H,29,30)(H,31,32)
InChIKeyNZBKOHDPUMHKHS-UHFFFAOYSA-N
MW436.47 g/mol
LogP6.22
Rot. Bonds4

About 5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (PubChem CID 126751216) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
PubChem CID126751216
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Name5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(NC(=O)c4ccccc4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C27H20N2O4/c1-15-12-13-20(29-26(30)17-8-4-3-5-9-17)23-19(27(31)32)14-21(28-24(15)23)25-16(2)18-10-6-7-11-22(18)33-25/h3-14H,1-2H3,(H,29,30)(H,31,32)
InChIKeyNZBKOHDPUMHKHS-UHFFFAOYSA-N
XLogP6.22
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 137049443
5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 140923725
5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 166690695
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid
CID 129028019
5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027766
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-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid
CID 129027993
5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027776
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(3R)-oxan-3-yl]methoxy]quinoline-4-carboxylic acid
CID 146346028
5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027703
N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide
CID 166972707
[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-1,6-naphthyridin-4-yl]methanol
CID 129028012

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (CID 126751216) is 5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(NC(=O)c4ccccc4)ccc(C)c3n2)oc2ccccc12.
What is the InChIKey of 5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The InChIKey is NZBKOHDPUMHKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4/c1-15-12-13-20(29-26(30)17-8-4-3-5-9-17)23-19(27(31)32)14-21(28-24(15)23)25-16(2)18-10-6-7-11-22(18)33-25/h3-14H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 126751216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).