4-(1,3-benzoxazol-6-ylmethyl)benzoic acid

C15H11NO3 — CID 116927202

IUPAC4-(1,3-benzoxazol-6-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc3ncoc3c2)cc1
InChIInChI=1S/C15H11NO3/c17-15(18)12-4-1-10(2-5-12)7-11-3-6-13-14(8-11)19-9-16-13/h1-6,8-9H,7H2,(H,17,18)
InChIKeyCEIGVHBVQAZAFY-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.12
Rot. Bonds3

About 4-(1,3-benzoxazol-6-ylmethyl)benzoic acid

4-(1,3-benzoxazol-6-ylmethyl)benzoic acid (PubChem CID 116927202) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-6-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-6-ylmethyl)benzoic acid
PubChem CID116927202
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name4-(1,3-benzoxazol-6-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc3ncoc3c2)cc1
InChIInChI=1S/C15H11NO3/c17-15(18)12-4-1-10(2-5-12)7-11-3-6-13-14(8-11)19-9-16-13/h1-6,8-9H,7H2,(H,17,18)
InChIKeyCEIGVHBVQAZAFY-UHFFFAOYSA-N
XLogP3.12
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221838
1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138543085
1,3-benzoxazole-6-carboxamide
CID 22245908
1,3-benzoxazol-6-ylmethanamine
CID 55219292
N-[2-(1,3-benzoxazol-6-yl)ethyl]-4-chlorobenzamide
CID 110790949
4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid
CID 116926938
6-(2,2-dimethylpropyl)-1,3-benzoxazole
CID 59139810
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274
2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250335
1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea
CID 110775404
N-(1,3-benzoxazol-6-ylmethyl)-4-hydroxybutanamide
CID 115163001

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-6-ylmethyl)benzoic acid?
The IUPAC name of 4-(1,3-benzoxazol-6-ylmethyl)benzoic acid (CID 116927202) is 4-(1,3-benzoxazol-6-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-6-ylmethyl)benzoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-6-ylmethyl)benzoic acid is O=C(O)c1ccc(Cc2ccc3ncoc3c2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-6-ylmethyl)benzoic acid?
The InChIKey is CEIGVHBVQAZAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c17-15(18)12-4-1-10(2-5-12)7-11-3-6-13-14(8-11)19-9-16-13/h1-6,8-9H,7H2,(H,17,18).
What are the key properties of 4-(1,3-benzoxazol-6-ylmethyl)benzoic acid?
4-(1,3-benzoxazol-6-ylmethyl)benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-6-ylmethyl)benzoic acid is sourced from PubChem (CID 116927202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).