5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid

C20H19NO3 — CID 94947547

IUPAC5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
SMILESCc1ccccc1Cn1c(=O)ccc2c(C)c(C(=O)O)c(C)cc21
InChIInChI=1S/C20H19NO3/c1-12-6-4-5-7-15(12)11-21-17-10-13(2)19(20(23)24)14(3)16(17)8-9-18(21)22/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyKDXQWXDBCWZZQC-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.67
Rot. Bonds3

About 5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid

5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid (PubChem CID 94947547) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
PubChem CID94947547
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
SMILESCc1ccccc1Cn1c(=O)ccc2c(C)c(C(=O)O)c(C)cc21
InChIInChI=1S/C20H19NO3/c1-12-6-4-5-7-15(12)11-21-17-10-13(2)19(20(23)24)14(3)16(17)8-9-18(21)22/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyKDXQWXDBCWZZQC-UHFFFAOYSA-N
XLogP3.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxypropyl)-5,7-dimethyl-2-oxoquinoline-6-carboxylic acid
CID 82213109
8-ethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
CID 94947439
1-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]ethanone
CID 143391090
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891621
8-methoxy-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
CID 82213153
9-[(2-methylphenyl)methyl]carbazole-2,7-diamine
CID 134294518
2,7-dibromo-9-[(2-methylphenyl)methyl]carbazole
CID 134294519
methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 169207298
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
CID 22627306
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20891358
3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062902
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid?
The IUPAC name of 5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid (CID 94947547) is 5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid.
What is the SMILES notation for 5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid?
The canonical SMILES for 5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid is Cc1ccccc1Cn1c(=O)ccc2c(C)c(C(=O)O)c(C)cc21.
What is the InChIKey of 5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid?
The InChIKey is KDXQWXDBCWZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-12-6-4-5-7-15(12)11-21-17-10-13(2)19(20(23)24)14(3)16(17)8-9-18(21)22/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid?
5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid is sourced from PubChem (CID 94947547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).