6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid

C20H17Cl2NO3 — CID 5277005

IUPAC6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C20H17Cl2NO3/c1-2-8-23-11-15(20(25)26)19(24)14-10-12(6-7-17(14)23)9-13-4-3-5-16(21)18(13)22/h3-7,10-11H,2,8-9H2,1H3,(H,25,26)
InChIKeyUSXKCGZOLGQHRT-UHFFFAOYSA-N
MW390.27 g/mol
LogP5.01
Rot. Bonds5

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

6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid (PubChem CID 5277005) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid
PubChem CID5277005
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C20H17Cl2NO3/c1-2-8-23-11-15(20(25)26)19(24)14-10-12(6-7-17(14)23)9-13-4-3-5-16(21)18(13)22/h3-7,10-11H,2,8-9H2,1H3,(H,25,26)
InChIKeyUSXKCGZOLGQHRT-UHFFFAOYSA-N
XLogP5.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
CID 57338
6-Chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 2806356
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 24860405
6-[(2,3-Dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-quinoline-3-carboxylic acid
CID 5276968
6-[(2,3-Dichlorophenyl)methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxo-quinoline-3-carboxylic acid
CID 5276969
1-(2-Amino-2-oxo-ethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxo-quinoline-3-carboxylic acid
CID 5276974
6-[(2,3-Dichlorophenyl)methyl]-1-isopropyl-4-oxo-quinoline-3-carboxylic acid
CID 5276975
1(4H)-Quinolinepropanoic acid, 3-carboxy-6-[(2,3-dichlorophenyl)methyl]-4-oxo-
CID 5276977
1-(3-Amino-3-oxo-propyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxo-quinoline-3-carboxylic acid
CID 5276980
6-[(2,3-Dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxo-quinoline-3-carboxylic acid
CID 5276992
1-(Carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxo-quinoline-3-carboxylic acid
CID 5276995
6-[(2,3-Dichlorophenyl)methyl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 5277003

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid?
The IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid (CID 5277005) is 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid is CCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid?
The InChIKey is USXKCGZOLGQHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-2-8-23-11-15(20(25)26)19(24)14-10-12(6-7-17(14)23)9-13-4-3-5-16(21)18(13)22/h3-7,10-11H,2,8-9H2,1H3,(H,25,26).
What are the key properties of 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid?
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid has a molecular weight of 390.27 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid is sourced from PubChem (CID 5277005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).