1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate

C17H15NO3 — CID 9449734

IUPAC1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2nc3ccccc3o2)c1
InChIInChI=1S/C17H15NO3/c1-11-7-12(2)9-13(8-11)17(19)20-10-16-18-14-5-3-4-6-15(14)21-16/h3-9H,10H2,1-2H3
InChIKeyQCFDSKUOZVZDNS-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.80
Rot. Bonds3

About 1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate

1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate (PubChem CID 9449734) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
PubChem CID9449734
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2nc3ccccc3o2)c1
InChIInChI=1S/C17H15NO3/c1-11-7-12(2)9-13(8-11)17(19)20-10-16-18-14-5-3-4-6-15(14)21-16/h3-9H,10H2,1-2H3
InChIKeyQCFDSKUOZVZDNS-UHFFFAOYSA-N
XLogP3.80
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-yl)-1-(3,5-dimethylphenyl)ethanone
CID 43118378
1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
CID 9325069
1,3-benzoxazol-2-ylmethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067249
1,3-benzoxazol-2-ylmethyl 3-hydroxynaphthalene-2-carboxylate
CID 40734632
1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18192196
1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913125
1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate
CID 71938022
1,3-benzoxazol-2-ylmethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700583
1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9487790
1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42314153
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate (CID 9449734) is 1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCc2nc3ccccc3o2)c1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate?
The InChIKey is QCFDSKUOZVZDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-7-12(2)9-13(8-11)17(19)20-10-16-18-14-5-3-4-6-15(14)21-16/h3-9H,10H2,1-2H3.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate?
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate has a molecular weight of 281.31 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate is sourced from PubChem (CID 9449734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).