[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate

C19H19NO4 — CID 46860548

IUPAC[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCOc3ccc(C)cc32)c1
InChIInChI=1S/C19H19NO4/c1-13-4-3-5-15(10-13)19(22)24-12-18(21)20-8-9-23-17-7-6-14(2)11-16(17)20/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyDAAYHTRXLWCYTI-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.89
Rot. Bonds3

About [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate

[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate (PubChem CID 46860548) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate
PubChem CID46860548
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCOc3ccc(C)cc32)c1
InChIInChI=1S/C19H19NO4/c1-13-4-3-5-15(10-13)19(22)24-12-18(21)20-8-9-23-17-7-6-14(2)11-16(17)20/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyDAAYHTRXLWCYTI-UHFFFAOYSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate with MolForge

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Related Compounds

[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate
CID 71823694
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 71820800
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
N,N,6-trimethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639196
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 110639185
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 118225622
3-amino-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632908
(4-methoxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110639161
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate
CID 27315424

Frequently Asked Questions

What is the IUPAC name of [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate (CID 46860548) is [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N2CCOc3ccc(C)cc32)c1.
What is the InChIKey of [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate?
The InChIKey is DAAYHTRXLWCYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13-4-3-5-15(10-13)19(22)24-12-18(21)20-8-9-23-17-7-6-14(2)11-16(17)20/h3-7,10-11H,8-9,12H2,1-2H3.
What are the key properties of [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate?
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate has a molecular weight of 325.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 46860548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).