3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid

C20H17NO3 — CID 174875628

IUPAC3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid
SMILESCC(=O)Cc1cccc2c(C(=O)O)c(C)c(-c3ccccc3)nc12
InChIInChI=1S/C20H17NO3/c1-12(22)11-15-9-6-10-16-17(20(23)24)13(2)18(21-19(15)16)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyAFXHLILARAYBRE-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.04
Rot. Bonds4

About 3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid

3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid (PubChem CID 174875628) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid
PubChem CID174875628
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid
SMILESCC(=O)Cc1cccc2c(C(=O)O)c(C)c(-c3ccccc3)nc12
InChIInChI=1S/C20H17NO3/c1-12(22)11-15-9-6-10-16-17(20(23)24)13(2)18(21-19(15)16)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyAFXHLILARAYBRE-UHFFFAOYSA-N
XLogP4.04
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid?
The IUPAC name of 3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid (CID 174875628) is 3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid is CC(=O)Cc1cccc2c(C(=O)O)c(C)c(-c3ccccc3)nc12.
What is the InChIKey of 3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid?
The InChIKey is AFXHLILARAYBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-12(22)11-15-9-6-10-16-17(20(23)24)13(2)18(21-19(15)16)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,23,24).
What are the key properties of 3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid?
3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2-oxopropyl)-2-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 174875628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).