ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate

C19H19NO3 — CID 3070682

IUPACethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)N=C(c1ccc(C)cc1)CO2
InChIInChI=1S/C19H19NO3/c1-3-22-19(21)11-14-6-9-18-16(10-14)20-17(12-23-18)15-7-4-13(2)5-8-15/h4-10H,3,11-12H2,1-2H3
InChIKeyZKRHNAQFQZIGMU-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.61
Rot. Bonds4

About ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate

ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate (PubChem CID 3070682) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate
PubChem CID3070682
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Nameethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)N=C(c1ccc(C)cc1)CO2
InChIInChI=1S/C19H19NO3/c1-3-22-19(21)11-14-6-9-18-16(10-14)20-17(12-23-18)15-7-4-13(2)5-8-15/h4-10H,3,11-12H2,1-2H3
InChIKeyZKRHNAQFQZIGMU-UHFFFAOYSA-N
XLogP3.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z)-6-methyl-3-(2-oxo-2-phenylethylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135403477
(3E)-6-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135543153
3-(4-methoxyphenyl)-2H-1,4-benzoxazine
CID 1481803
3-(4-methoxyphenyl)-6-methyl-2H-1,4-benzoxazine
CID 1489664
6-Methyl-3-phenyl-2H-1,4-benzoxazin-2-one
CID 374657
2H-1,4-Benzoxazin-2-one, 3-phenyl-
CID 10751558
Methyl 2-oxo-3-phenyl-2H-1,4-benzoxazine-6-acetate
CID 54225
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-chlorophenyl)-2-oxo-, methyl ester
CID 54226
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-fluorophenyl)-2-oxo-, methyl ester
CID 54227
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-methylphenyl)-2-oxo-, methyl ester
CID 54228
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-methoxyphenyl)-2-oxo-, methyl ester
CID 54229
Methyl 2-(2-oxo-3-phenyl-2H-1,4-benzoxazin-6-yl)propanoate
CID 54230

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate (CID 3070682) is ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate is CCOC(=O)Cc1ccc2c(c1)N=C(c1ccc(C)cc1)CO2.
What is the InChIKey of ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate?
The InChIKey is ZKRHNAQFQZIGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-22-19(21)11-14-6-9-18-16(10-14)20-17(12-23-18)15-7-4-13(2)5-8-15/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate?
ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate has a molecular weight of 309.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 3070682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).