3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid

C18H17NO2 — CID 163857506

IUPAC3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid
SMILESCC1(C(=O)O)c2ccccc2N=CC1Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-18(17(20)21)14(11-13-7-3-2-4-8-13)12-19-16-10-6-5-9-15(16)18/h2-10,12,14H,11H2,1H3,(H,20,21)
InChIKeyOZOTWCKMSCLHMG-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.60
Rot. Bonds3

About 3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid

3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid (PubChem CID 163857506) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid
PubChem CID163857506
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid
SMILESCC1(C(=O)O)c2ccccc2N=CC1Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-18(17(20)21)14(11-13-7-3-2-4-8-13)12-19-16-10-6-5-9-15(16)18/h2-10,12,14H,11H2,1H3,(H,20,21)
InChIKeyOZOTWCKMSCLHMG-UHFFFAOYSA-N
XLogP3.60
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid?
The IUPAC name of 3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid (CID 163857506) is 3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid.
What is the SMILES notation for 3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid?
The canonical SMILES for 3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid is CC1(C(=O)O)c2ccccc2N=CC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid?
The InChIKey is OZOTWCKMSCLHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-18(17(20)21)14(11-13-7-3-2-4-8-13)12-19-16-10-6-5-9-15(16)18/h2-10,12,14H,11H2,1H3,(H,20,21).
What are the key properties of 3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid?
3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-3H-quinoline-4-carboxylic acid is sourced from PubChem (CID 163857506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).