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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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).