[acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate

C14H15NO6 — CID 70191318

IUPAC[acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate
SMILESCCCC(=O)OC(OC(C)=O)c1nc2cc(O)ccc2o1
InChIInChI=1S/C14H15NO6/c1-3-4-12(18)21-14(19-8(2)16)13-15-10-7-9(17)5-6-11(10)20-13/h5-7,14,17H,3-4H2,1-2H3
InChIKeyAMIXBHBNDMRDNS-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.44
Rot. Bonds5

About [acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate

[acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate (PubChem CID 70191318) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is [acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate.

Molecular Properties

Compound Name[acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate
PubChem CID70191318
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name[acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate
SMILESCCCC(=O)OC(OC(C)=O)c1nc2cc(O)ccc2o1
InChIInChI=1S/C14H15NO6/c1-3-4-12(18)21-14(19-8(2)16)13-15-10-7-9(17)5-6-11(10)20-13/h5-7,14,17H,3-4H2,1-2H3
InChIKeyAMIXBHBNDMRDNS-UHFFFAOYSA-N
XLogP2.44
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 6193964
3-(1,3-Benzoxazol-2-yl)propanoic acid
CID 2474218
(E)-2-(((2-butylbenzo[d]oxazol-5-yl)oxy)methyl)-3-fluoroprop-2-en-1-amine 4-methylbenzenesulfonate
CID 162496708
2-Chloro-5-methoxy-1,3-benzoxazole
CID 11819712
Methyl 1,3-benzoxazole-2-carboxylate
CID 13353743
Potassium 1,3-benzoxazole-2-carboxylate
CID 71299239
5-Methoxy-2-methylbenzoxazole
CID 79759
2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one
CID 162655514
2-(Phenoxymethyl)-1,3-benzoxazole
CID 347071
Ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate
CID 13094309
2-Propenoic acid, 3-(2-benzoxazolyl)-2-hydroxy-, (2Z)-
CID 135435078
1-(1,3-Benzoxazol-2-yl)ethan-1-ol
CID 14576090

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate?
The IUPAC name of [acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate (CID 70191318) is [acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate.
What is the SMILES notation for [acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate?
The canonical SMILES for [acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate is CCCC(=O)OC(OC(C)=O)c1nc2cc(O)ccc2o1.
What is the InChIKey of [acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate?
The InChIKey is AMIXBHBNDMRDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-3-4-12(18)21-14(19-8(2)16)13-15-10-7-9(17)5-6-11(10)20-13/h5-7,14,17H,3-4H2,1-2H3.
What are the key properties of [acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate?
[acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate has a molecular weight of 293.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate is sourced from PubChem (CID 70191318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).