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

C20H17Cl2NO4 — CID 5276992

IUPAC6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCCO)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIInChI=1S/C20H17Cl2NO4/c21-16-4-1-3-13(18(16)22)9-12-5-6-17-14(10-12)19(25)15(20(26)27)11-23(17)7-2-8-24/h1,3-6,10-11,24H,2,7-9H2,(H,26,27)
InChIKeyKNKLHDMRTGLSFZ-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.98
Rot. Bonds6

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

6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 5276992) has the molecular formula C20H17Cl2NO4 and a molecular weight of 406.27 g/mol. Its IUPAC name is 6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID5276992
Molecular FormulaC20H17Cl2NO4
Molecular Weight406.27 g/mol
Exact Mass405.05
IUPAC Name6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCCO)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIInChI=1S/C20H17Cl2NO4/c21-16-4-1-3-13(18(16)22)9-12-5-6-17-14(10-12)19(25)15(20(26)27)11-23(17)7-2-8-24/h1,3-6,10-11,24H,2,7-9H2,(H,26,27)
InChIKeyKNKLHDMRTGLSFZ-UHFFFAOYSA-N
XLogP3.98
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid (CID 5276992) is 6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(CCCO)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O.
What is the InChIKey of 6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KNKLHDMRTGLSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO4/c21-16-4-1-3-13(18(16)22)9-12-5-6-17-14(10-12)19(25)15(20(26)27)11-23(17)7-2-8-24/h1,3-6,10-11,24H,2,7-9H2,(H,26,27).
What are the key properties of 6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid?
6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 406.27 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5276992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).