1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid

C20H16ClNO5 — CID 155322926

IUPAC1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCOc1ccc(C(=O)Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C20H16ClNO5/c1-2-27-18-8-7-12(9-15(18)21)17(23)11-22-10-14(20(25)26)19(24)13-5-3-4-6-16(13)22/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeyFRQDEJOTNBOBSJ-UHFFFAOYSA-N
MW385.80 g/mol
LogP3.63
Rot. Bonds6

About 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid

1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 155322926) has the molecular formula C20H16ClNO5 and a molecular weight of 385.80 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID155322926
Molecular FormulaC20H16ClNO5
Molecular Weight385.80 g/mol
Exact Mass385.07
IUPAC Name1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCOc1ccc(C(=O)Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C20H16ClNO5/c1-2-27-18-8-7-12(9-15(18)21)17(23)11-22-10-14(20(25)26)19(24)13-5-3-4-6-16(13)22/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeyFRQDEJOTNBOBSJ-UHFFFAOYSA-N
XLogP3.63
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione
CID 155322949
1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
CID 155322891
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174519555
3-chloro-4-(2-ethoxyphenoxy)benzoic acid
CID 63089145
1-(3-chloro-4-ethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)ethanone
CID 82052874
8-ethoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 46741603
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097
1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888
1-(3-chloro-4-ethoxyphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 175667113
3-chloro-4-ethoxybenzoate
CID 6927202

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid (CID 155322926) is 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid is CCOc1ccc(C(=O)Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1Cl.
What is the InChIKey of 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FRQDEJOTNBOBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5/c1-2-27-18-8-7-12(9-15(18)21)17(23)11-22-10-14(20(25)26)19(24)13-5-3-4-6-16(13)22/h3-10H,2,11H2,1H3,(H,25,26).
What are the key properties of 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 385.80 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155322926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).