1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid

C18H14ClNO3 — CID 126478672

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid
SMILESCc1cc(=O)c2cc(C(=O)O)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO3/c1-11-8-17(21)15-9-13(18(22)23)4-7-16(15)20(11)10-12-2-5-14(19)6-3-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyBVTXSUQAXFAJCN-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.71
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid

1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid (PubChem CID 126478672) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid
PubChem CID126478672
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid
SMILESCc1cc(=O)c2cc(C(=O)O)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO3/c1-11-8-17(21)15-9-13(18(22)23)4-7-16(15)20(11)10-12-2-5-14(19)6-3-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyBVTXSUQAXFAJCN-UHFFFAOYSA-N
XLogP3.71
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
6-chloro-10-ethyl-9-oxoacridine-2-carboxylic acid
CID 10979548
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
CID 19914749
[1-[(4-chlorophenyl)methyl]-2-methylindol-5-yl]methyl acetate
CID 67984684
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid
CID 57386189
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
6-chloro-3-(4-chlorobenzoyl)-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 134224175

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid (CID 126478672) is 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid is Cc1cc(=O)c2cc(C(=O)O)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid?
The InChIKey is BVTXSUQAXFAJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-11-8-17(21)15-9-13(18(22)23)4-7-16(15)20(11)10-12-2-5-14(19)6-3-12/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid?
1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid has a molecular weight of 327.77 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid is sourced from PubChem (CID 126478672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).