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

C25H19Cl2NO4 — CID 5277010

IUPAC6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CC(O)c2ccccc2)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIInChI=1S/C25H19Cl2NO4/c26-20-8-4-7-17(23(20)27)11-15-9-10-21-18(12-15)24(30)19(25(31)32)13-28(21)14-22(29)16-5-2-1-3-6-16/h1-10,12-13,22,29H,11,14H2,(H,31,32)
InChIKeySPVHVBZGDZDCJS-UHFFFAOYSA-N
MW468.34 g/mol
LogP5.33
Rot. Bonds6

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

6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277010) has the molecular formula C25H19Cl2NO4 and a molecular weight of 468.34 g/mol. Its IUPAC name is 6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID5277010
Molecular FormulaC25H19Cl2NO4
Molecular Weight468.34 g/mol
Exact Mass467.07
IUPAC Name6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CC(O)c2ccccc2)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIInChI=1S/C25H19Cl2NO4/c26-20-8-4-7-17(23(20)27)11-15-9-10-21-18(12-15)24(30)19(25(31)32)13-28(21)14-22(29)16-5-2-1-3-6-16/h1-10,12-13,22,29H,11,14H2,(H,31,32)
InChIKeySPVHVBZGDZDCJS-UHFFFAOYSA-N
XLogP5.33
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 55.33
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-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid (CID 5277010) is 6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(CC(O)c2ccccc2)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O.
What is the InChIKey of 6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SPVHVBZGDZDCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO4/c26-20-8-4-7-17(23(20)27)11-15-9-10-21-18(12-15)24(30)19(25(31)32)13-28(21)14-22(29)16-5-2-1-3-6-16/h1-10,12-13,22,29H,11,14H2,(H,31,32).
What are the key properties of 6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid?
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 468.34 g/mol, XLogP of 5.33, 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-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).