methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate

C19H19NO4 — CID 23411196

IUPACmethyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(C)Oc3ccc(C)cc32)c1
InChIInChI=1S/C19H19NO4/c1-12-7-8-17-16(9-12)20(18(21)13(2)24-17)11-14-5-4-6-15(10-14)19(22)23-3/h4-10,13H,11H2,1-3H3
InChIKeyZYTPZBGQZPAHNE-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.10
Rot. Bonds3

About methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate

methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate (PubChem CID 23411196) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
PubChem CID23411196
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(C)Oc3ccc(C)cc32)c1
InChIInChI=1S/C19H19NO4/c1-12-7-8-17-16(9-12)20(18(21)13(2)24-17)11-14-5-4-6-15(10-14)19(22)23-3/h4-10,13H,11H2,1-3H3
InChIKeyZYTPZBGQZPAHNE-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 126471940
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 51686538
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431627
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 95051568
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 170748360

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate (CID 23411196) is methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate is COC(=O)c1cccc(CN2C(=O)C(C)Oc3ccc(C)cc32)c1.
What is the InChIKey of methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The InChIKey is ZYTPZBGQZPAHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-7-8-17-16(9-12)20(18(21)13(2)24-17)11-14-5-4-6-15(10-14)19(22)23-3/h4-10,13H,11H2,1-3H3.
What are the key properties of methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate is sourced from PubChem (CID 23411196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).