2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid

C17H14N2O3 — CID 11536661

IUPAC2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3ccc(N4CCC4)cc3)nc2c1
InChIInChI=1S/C17H14N2O3/c20-17(21)12-4-7-15-14(10-12)18-16(22-15)11-2-5-13(6-3-11)19-8-1-9-19/h2-7,10H,1,8-9H2,(H,20,21)
InChIKeyOAUFCRLKSJBUEH-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.40
Rot. Bonds3

About 2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid

2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 11536661) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID11536661
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3ccc(N4CCC4)cc3)nc2c1
InChIInChI=1S/C17H14N2O3/c20-17(21)12-4-7-15-14(10-12)18-16(22-15)11-2-5-13(6-3-11)19-8-1-9-19/h2-7,10H,1,8-9H2,(H,20,21)
InChIKeyOAUFCRLKSJBUEH-UHFFFAOYSA-N
XLogP3.40
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine
CID 25188057
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid
CID 58230867
2-(5-bromo-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358149
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine
CID 67332589
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid (CID 11536661) is 2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(-c3ccc(N4CCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is OAUFCRLKSJBUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-17(21)12-4-7-15-14(10-12)18-16(22-15)11-2-5-13(6-3-11)19-8-1-9-19/h2-7,10H,1,8-9H2,(H,20,21).
What are the key properties of 2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid?
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 11536661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).