2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid

C13H15NO4 — CID 113382261

IUPAC2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid
SMILESCOC(C)CCc1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C13H15NO4/c1-8(17-2)6-7-11-14-10-5-3-4-9(13(15)16)12(10)18-11/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyZSHCUOPHSONPJV-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.49
Rot. Bonds5

About 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid

2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 113382261) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID113382261
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid
SMILESCOC(C)CCc1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C13H15NO4/c1-8(17-2)6-7-11-14-10-5-3-4-9(13(15)16)12(10)18-11/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyZSHCUOPHSONPJV-UHFFFAOYSA-N
XLogP2.49
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic 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-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346504
2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346812
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid
CID 81345728
2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid
CID 103167556
2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid
CID 113382181
2-cyano-1,3-benzoxazole-7-carboxylic acid
CID 131011125
2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346356
2-(aminomethyl)-1,3-benzoxazole-7-carboxamide
CID 118853991
4-(3-methoxybutyl)benzoic acid
CID 117111500
2-bromo-1-(2-ethyl-1,3-benzoxazol-7-yl)ethanone
CID 131465086
2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 115370381

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid (CID 113382261) is 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid is COC(C)CCc1nc2cccc(C(=O)O)c2o1.
What is the InChIKey of 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is ZSHCUOPHSONPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(17-2)6-7-11-14-10-5-3-4-9(13(15)16)12(10)18-11/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid?
2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 113382261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).