(2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate

C15H11NO4 — CID 71579598

IUPAC(2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cccc2oc(=O)[nH]c12
InChIInChI=1S/C15H11NO4/c1-9-5-2-3-6-10(9)14(17)19-11-7-4-8-12-13(11)16-15(18)20-12/h2-8H,1H3,(H,16,18)
InChIKeyPHYGDJPPVXLHNW-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.65
Rot. Bonds2

About (2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate

(2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate (PubChem CID 71579598) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate
PubChem CID71579598
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name(2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cccc2oc(=O)[nH]c12
InChIInChI=1S/C15H11NO4/c1-9-5-2-3-6-10(9)14(17)19-11-7-4-8-12-13(11)16-15(18)20-12/h2-8H,1H3,(H,16,18)
InChIKeyPHYGDJPPVXLHNW-UHFFFAOYSA-N
XLogP2.65
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate
CID 46187632
(2-methylphenyl) 2,3-dihydroxybenzoate
CID 69026633
(2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate
CID 10775330
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
bromo 2-methylbenzoate
CID 67185739
4-(5-chloropyrimidin-2-yl)oxy-3H-1,3-benzoxazol-2-one
CID 163275935
2-(2-hydroxy-3-methylbenzoyl)oxybenzoic acid
CID 56975164
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
trimethylsilyl 2-methylbenzoate
CID 577266
(2-oxo-3H-1,3-benzoxazol-4-yl) 3-chlorobenzenesulfonate
CID 71579686
(2-methylphenyl) 2-methoxycarbonyloxybenzoate
CID 69024261
6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one
CID 115425878

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate (CID 71579598) is (2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate is Cc1ccccc1C(=O)Oc1cccc2oc(=O)[nH]c12.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate?
The InChIKey is PHYGDJPPVXLHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c1-9-5-2-3-6-10(9)14(17)19-11-7-4-8-12-13(11)16-15(18)20-12/h2-8H,1H3,(H,16,18).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate?
(2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate has a molecular weight of 269.26 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate is sourced from PubChem (CID 71579598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).