1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate

C17H16N2O3 — CID 9325069

IUPAC1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H16N2O3/c1-19(2)13-9-7-12(8-10-13)17(20)21-11-16-18-14-5-3-4-6-15(14)22-16/h3-10H,11H2,1-2H3
InChIKeyFHKNQLSNCFNNCO-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.25
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate

1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate (PubChem CID 9325069) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
PubChem CID9325069
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H16N2O3/c1-19(2)13-9-7-12(8-10-13)17(20)21-11-16-18-14-5-3-4-6-15(14)22-16/h3-10H,11H2,1-2H3
InChIKeyFHKNQLSNCFNNCO-UHFFFAOYSA-N
XLogP3.25
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate
CID 71938022
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8533566
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 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700583
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate
CID 9405475
ethyl 4-(dimethylamino)benzoate;xanthen-9-one
CID 67481902
1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913125
1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18192196
1,3-benzoxazol-2-ylmethyl 2-(difluoromethoxy)benzoate
CID 18192162

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate (CID 9325069) is 1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCc2nc3ccccc3o2)cc1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate?
The InChIKey is FHKNQLSNCFNNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-19(2)13-9-7-12(8-10-13)17(20)21-11-16-18-14-5-3-4-6-15(14)22-16/h3-10H,11H2,1-2H3.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate?
1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate has a molecular weight of 296.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 9325069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).