1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid

C20H17ClN2O6 — CID 155322891

IUPAC1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc(OC)c(NC(=O)Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C20H17ClN2O6/c1-28-16-8-17(29-2)14(7-13(16)21)22-18(24)10-23-9-12(20(26)27)19(25)11-5-3-4-6-15(11)23/h3-9H,10H2,1-2H3,(H,22,24)(H,26,27)
InChIKeySYEJFCUXXIDPFR-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.01
Rot. Bonds6

About 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid

1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 155322891) has the molecular formula C20H17ClN2O6 and a molecular weight of 416.82 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID155322891
Molecular FormulaC20H17ClN2O6
Molecular Weight416.82 g/mol
Exact Mass416.08
IUPAC Name1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc(OC)c(NC(=O)Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C20H17ClN2O6/c1-28-16-8-17(29-2)14(7-13(16)21)22-18(24)10-23-9-12(20(26)27)19(25)11-5-3-4-6-15(11)23/h3-9H,10H2,1-2H3,(H,22,24)(H,26,27)
InChIKeySYEJFCUXXIDPFR-UHFFFAOYSA-N
XLogP3.01
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 47780117
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetamide
CID 20933469
N-(5-chloro-2,4-dimethoxyphenyl)-2-(1-methylindol-3-yl)acetamide
CID 20851579
N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 46247876
1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
CID 155322926
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 25165041
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(pyrrolidine-1-carbonyl)indazol-1-yl]acetamide
CID 50821389
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 26260742
N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-3-phenylpropanamide
CID 2220274
N-(3-chloro-4-methoxyphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 47779782
N-(5-chloro-2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111845
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 158106636

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid (CID 155322891) is 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid is COc1cc(OC)c(NC(=O)Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1Cl.
What is the InChIKey of 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SYEJFCUXXIDPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O6/c1-28-16-8-17(29-2)14(7-13(16)21)22-18(24)10-23-9-12(20(26)27)19(25)11-5-3-4-6-15(11)23/h3-9H,10H2,1-2H3,(H,22,24)(H,26,27).
What are the key properties of 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 416.82 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155322891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).