4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid

C16H13NO4 — CID 107671276

IUPAC4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
SMILESCc1cc(OCc2nc3ccccc3o2)ccc1C(=O)O
InChIInChI=1S/C16H13NO4/c1-10-8-11(6-7-12(10)16(18)19)20-9-15-17-13-4-2-3-5-14(13)21-15/h2-8H,9H2,1H3,(H,18,19)
InChIKeyZDGSVRILHXLIEF-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.41
Rot. Bonds4

About 4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid

4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid (PubChem CID 107671276) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
PubChem CID107671276
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
SMILESCc1cc(OCc2nc3ccccc3o2)ccc1C(=O)O
InChIInChI=1S/C16H13NO4/c1-10-8-11(6-7-12(10)16(18)19)20-9-15-17-13-4-2-3-5-14(13)21-15/h2-8H,9H2,1H3,(H,18,19)
InChIKeyZDGSVRILHXLIEF-UHFFFAOYSA-N
XLogP3.41
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylmethoxy)benzoic acid
CID 43214774
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
CID 61398083
[4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate
CID 18932273
2-[(4-phenylphenoxy)methyl]-1,3-benzoxazole
CID 4963555
[4-(1,3-benzoxazol-2-ylmethoxy)-2-chlorophenyl] N-methylcarbamate
CID 139798240
2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one
CID 3485998
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
CID 100510603
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid?
The IUPAC name of 4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid (CID 107671276) is 4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid is Cc1cc(OCc2nc3ccccc3o2)ccc1C(=O)O.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid?
The InChIKey is ZDGSVRILHXLIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-10-8-11(6-7-12(10)16(18)19)20-9-15-17-13-4-2-3-5-14(13)21-15/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid?
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid has a molecular weight of 283.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid is sourced from PubChem (CID 107671276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).