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

C20H17Cl2NO3 — CID 5276975

IUPAC6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C20H17Cl2NO3/c1-11(2)23-10-15(20(25)26)19(24)14-9-12(6-7-17(14)23)8-13-4-3-5-16(21)18(13)22/h3-7,9-11H,8H2,1-2H3,(H,25,26)
InChIKeyGOAIEZIUJNGELQ-UHFFFAOYSA-N
MW390.27 g/mol
LogP5.18
Rot. Bonds4

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

6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (PubChem CID 5276975) 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-propan-2-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
PubChem CID5276975
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C20H17Cl2NO3/c1-11(2)23-10-15(20(25)26)19(24)14-9-12(6-7-17(14)23)8-13-4-3-5-16(21)18(13)22/h3-7,9-11H,8H2,1-2H3,(H,25,26)
InChIKeyGOAIEZIUJNGELQ-UHFFFAOYSA-N
XLogP5.18
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (CID 5276975) is 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is CC(C)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The InChIKey is GOAIEZIUJNGELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-11(2)23-10-15(20(25)26)19(24)14-9-12(6-7-17(14)23)8-13-4-3-5-16(21)18(13)22/h3-7,9-11H,8H2,1-2H3,(H,25,26).
What are the key properties of 6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid has a molecular weight of 390.27 g/mol, XLogP of 5.18, 4 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-propan-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 5276975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).