2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid

C17H15NO4 — CID 83970975

IUPAC2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCCOc1ccc(Cc2nc3ccc(C(=O)O)cc3o2)cc1
InChIInChI=1S/C17H15NO4/c1-2-21-13-6-3-11(4-7-13)9-16-18-14-8-5-12(17(19)20)10-15(14)22-16/h3-8,10H,2,9H2,1H3,(H,19,20)
InChIKeyNADSXXHIMOBDDM-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.52
Rot. Bonds5

About 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid

2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 83970975) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID83970975
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCCOc1ccc(Cc2nc3ccc(C(=O)O)cc3o2)cc1
InChIInChI=1S/C17H15NO4/c1-2-21-13-6-3-11(4-7-13)9-16-18-14-8-5-12(17(19)20)10-15(14)22-16/h3-8,10H,2,9H2,1H3,(H,19,20)
InChIKeyNADSXXHIMOBDDM-UHFFFAOYSA-N
XLogP3.52
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 83970968
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089603
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
CID 25491297
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid
CID 70187931
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 97270715
2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
CID 25302746
2-[(4-methoxyphenyl)methyl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 25478646

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid (CID 83970975) is 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid is CCOc1ccc(Cc2nc3ccc(C(=O)O)cc3o2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is NADSXXHIMOBDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-21-13-6-3-11(4-7-13)9-16-18-14-8-5-12(17(19)20)10-15(14)22-16/h3-8,10H,2,9H2,1H3,(H,19,20).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid?
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 83970975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).