2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid

C18H21NO4 — CID 94745786

IUPAC2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid
SMILESCC(C)CCOc1cccn(Cc2ccccc2C(=O)O)c1=O
InChIInChI=1S/C18H21NO4/c1-13(2)9-11-23-16-8-5-10-19(17(16)20)12-14-6-3-4-7-15(14)18(21)22/h3-8,10,13H,9,11-12H2,1-2H3,(H,21,22)
InChIKeyTYCYWPRUISQDJQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.02
Rot. Bonds7

About 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid

2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid (PubChem CID 94745786) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid
PubChem CID94745786
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid
SMILESCC(C)CCOc1cccn(Cc2ccccc2C(=O)O)c1=O
InChIInChI=1S/C18H21NO4/c1-13(2)9-11-23-16-8-5-10-19(17(16)20)12-14-6-3-4-7-15(14)18(21)22/h3-8,10,13H,9,11-12H2,1-2H3,(H,21,22)
InChIKeyTYCYWPRUISQDJQ-UHFFFAOYSA-N
XLogP3.02
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]methyl]benzoic acid
CID 94745787
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 22309095
3-(3-methylbutoxy)-1-(2-oxo-2-piperazin-1-ylethyl)pyridin-2-one
CID 94758661
2-(8-methylnonoxy)benzoic acid
CID 22075682
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-methyl-3-[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]propanethioamide
CID 82151747
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 43470471
4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid
CID 82056220
5-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 82056227
2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848213
2-[2-(4-methylpentoxy)phenyl]acetic acid
CID 83153029

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid?
The IUPAC name of 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid (CID 94745786) is 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid is CC(C)CCOc1cccn(Cc2ccccc2C(=O)O)c1=O.
What is the InChIKey of 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid?
The InChIKey is TYCYWPRUISQDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13(2)9-11-23-16-8-5-10-19(17(16)20)12-14-6-3-4-7-15(14)18(21)22/h3-8,10,13H,9,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid?
2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 94745786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).