1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C21H19Cl2NO3 — CID 5277006

IUPAC1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C21H19Cl2NO3/c1-2-3-9-24-12-16(21(26)27)20(25)15-11-13(7-8-18(15)24)10-14-5-4-6-17(22)19(14)23/h4-8,11-12H,2-3,9-10H2,1H3,(H,26,27)
InChIKeyJQPWHLNLPBVDKY-UHFFFAOYSA-N
MW404.29 g/mol
LogP5.40
Rot. Bonds6

About 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277006) has the molecular formula C21H19Cl2NO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID5277006
Molecular FormulaC21H19Cl2NO3
Molecular Weight404.29 g/mol
Exact Mass403.07
IUPAC Name1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C21H19Cl2NO3/c1-2-3-9-24-12-16(21(26)27)20(25)15-11-13(7-8-18(15)24)10-14-5-4-6-17(22)19(14)23/h4-8,11-12H,2-3,9-10H2,1H3,(H,26,27)
InChIKeyJQPWHLNLPBVDKY-UHFFFAOYSA-N
XLogP5.40
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.29
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 5277006) is 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is CCCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JQPWHLNLPBVDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3/c1-2-3-9-24-12-16(21(26)27)20(25)15-11-13(7-8-18(15)24)10-14-5-4-6-17(22)19(14)23/h4-8,11-12H,2-3,9-10H2,1H3,(H,26,27).
What are the key properties of 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 404.29 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).