5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one

C19H21NO3 — CID 101409679

IUPAC5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one
SMILESCOc1cccc2c1C(=O)OC(C)(c1c(C)cc(C)cc1C)N2
InChIInChI=1S/C19H21NO3/c1-11-9-12(2)17(13(3)10-11)19(4)20-14-7-6-8-15(22-5)16(14)18(21)23-19/h6-10,20H,1-5H3
InChIKeyKABLMNFWHJARSJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.08
Rot. Bonds2

About 5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one

5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one (PubChem CID 101409679) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one
PubChem CID101409679
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one
SMILESCOc1cccc2c1C(=O)OC(C)(c1c(C)cc(C)cc1C)N2
InChIInChI=1S/C19H21NO3/c1-11-9-12(2)17(13(3)10-11)19(4)20-14-7-6-8-15(22-5)16(14)18(21)23-19/h6-10,20H,1-5H3
InChIKeyKABLMNFWHJARSJ-UHFFFAOYSA-N
XLogP4.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one
CID 101409675
4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-5-propan-2-yl-1H-pyrrol-2-one
CID 59930872
1-(2-methoxy-4,6-dimethylphenyl)-1-(3-methylphenyl)ethanol
CID 106679488
8-methoxy-3,3-dimethyl-2,4-dihydro-1,4-benzoxazine
CID 115095090
5-methoxy-2,2-dimethyl-3H-chromen-4-one
CID 11790374
2-methoxy-6-[5-(2,4,6-trimethylphenyl)-1,3,4-oxadiazol-2-yl]phenol
CID 142771787
8-methoxyspiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-3-one
CID 115097570
8-methoxyspiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-one
CID 115097204
7-methoxy-2,2,5-trimethylnaphtho[3,2-g][1,3]benzodioxine-4,6,11-trione
CID 11057281
5,10-dimethoxy-4,5-dimethyl-1H-chromeno[3,4-f]quinolin-2-one
CID 25017240
(3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one
CID 92982290
3-methoxy-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene
CID 14905238

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one?
The IUPAC name of 5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one (CID 101409679) is 5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one?
The canonical SMILES for 5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one is COc1cccc2c1C(=O)OC(C)(c1c(C)cc(C)cc1C)N2.
What is the InChIKey of 5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one?
The InChIKey is KABLMNFWHJARSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-11-9-12(2)17(13(3)10-11)19(4)20-14-7-6-8-15(22-5)16(14)18(21)23-19/h6-10,20H,1-5H3.
What are the key properties of 5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one?
5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one has a molecular weight of 311.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one is sourced from PubChem (CID 101409679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).