(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate

C16H21NO4 — CID 23549371

IUPAC(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate
SMILESCCCc1cc2c(=O)n(C)oc2c(CCC)c1OC(C)=O
InChIInChI=1S/C16H21NO4/c1-5-7-11-9-13-15(21-17(4)16(13)19)12(8-6-2)14(11)20-10(3)18/h9H,5-8H2,1-4H3
InChIKeyOBFSTLZBAYPLAG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.96
Rot. Bonds5

About (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate

(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate (PubChem CID 23549371) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate.

Molecular Properties

Compound Name(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate
PubChem CID23549371
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate
SMILESCCCc1cc2c(=O)n(C)oc2c(CCC)c1OC(C)=O
InChIInChI=1S/C16H21NO4/c1-5-7-11-9-13-15(21-17(4)16(13)19)12(8-6-2)14(11)20-10(3)18/h9H,5-8H2,1-4H3
InChIKeyOBFSTLZBAYPLAG-UHFFFAOYSA-N
XLogP2.96
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate?
The IUPAC name of (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate (CID 23549371) is (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate.
What is the SMILES notation for (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate?
The canonical SMILES for (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate is CCCc1cc2c(=O)n(C)oc2c(CCC)c1OC(C)=O.
What is the InChIKey of (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate?
The InChIKey is OBFSTLZBAYPLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-7-11-9-13-15(21-17(4)16(13)19)12(8-6-2)14(11)20-10(3)18/h9H,5-8H2,1-4H3.
What are the key properties of (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate?
(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate has a molecular weight of 291.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate is sourced from PubChem (CID 23549371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).