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

C12H13NO4 — CID 81346504

IUPAC2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid
SMILESCCOCCc1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C12H13NO4/c1-2-16-7-6-10-13-9-5-3-4-8(12(14)15)11(9)17-10/h3-5H,2,6-7H2,1H3,(H,14,15)
InChIKeyKTKVHFSUWDYBTM-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.11
Rot. Bonds5

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

2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 81346504) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID81346504
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid
SMILESCCOCCc1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C12H13NO4/c1-2-16-7-6-10-13-9-5-3-4-8(12(14)15)11(9)17-10/h3-5H,2,6-7H2,1H3,(H,14,15)
InChIKeyKTKVHFSUWDYBTM-UHFFFAOYSA-N
XLogP2.11
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid
CID 113382261
2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346812
2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid
CID 81345728
2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid
CID 103167556
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
2-bromo-1-(2-ethyl-1,3-benzoxazol-7-yl)ethanone
CID 131465086
ethyl 2-(2-methyl-1,3-benzoxazol-7-yl)-2-oxoacetate
CID 117337566
2-(aminomethyl)-1,3-benzoxazole-7-carboxamide
CID 118853991
2-cyano-1,3-benzoxazole-7-carboxylic acid
CID 131011125
4-methoxy-2-(2-methoxyethyl)-1,3-benzoxazole-7-carboxylic acid
CID 70126365
2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346356
2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid
CID 81345647

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid (CID 81346504) is 2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid is CCOCCc1nc2cccc(C(=O)O)c2o1.
What is the InChIKey of 2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is KTKVHFSUWDYBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-16-7-6-10-13-9-5-3-4-8(12(14)15)11(9)17-10/h3-5H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid?
2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 81346504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).