4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one

C17H17NO3 — CID 141180829

IUPAC4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(N2C(=O)C(C)(C)Oc3ccccc32)cc1
InChIInChI=1S/C17H17NO3/c1-17(2)16(19)18(12-8-10-13(20-3)11-9-12)14-6-4-5-7-15(14)21-17/h4-11H,1-3H3
InChIKeyHUBYCBXYIJKTCH-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.53
Rot. Bonds2

About 4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one

4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 141180829) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID141180829
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(N2C(=O)C(C)(C)Oc3ccccc32)cc1
InChIInChI=1S/C17H17NO3/c1-17(2)16(19)18(12-8-10-13(20-3)11-9-12)14-6-4-5-7-15(14)21-17/h4-11H,1-3H3
InChIKeyHUBYCBXYIJKTCH-UHFFFAOYSA-N
XLogP3.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 117007549
1-(4-methoxyphenyl)-3-methyl-3,4-dihydroquinoxalin-2-one
CID 4963344
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
1-(4-methoxyphenyl)-3,4-dihydroquinoxalin-2-one
CID 117006508
3-[9,9-dimethyl-10-(4-methylphenyl)acridin-2-yl]-6-[10-(4-methoxyphenyl)-9,9-dimethylacridin-2-yl]furo[3,2-b]furan-2,5-dione
CID 118655432
1,3-bis(4-methoxyphenyl)-5,5-diphenylimidazolidine-2,4-dione
CID 135011161
2-chloro-6,6-dimethyl-8-phenylpyrimido[5,4-b][1,4]oxazin-7-one
CID 118055054
(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 23309112
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
(3S,3aR,6aR)-5-(4-methoxyphenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420456
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 1450931
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one (CID 141180829) is 4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one is COc1ccc(N2C(=O)C(C)(C)Oc3ccccc32)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is HUBYCBXYIJKTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-17(2)16(19)18(12-8-10-13(20-3)11-9-12)14-6-4-5-7-15(14)21-17/h4-11H,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 283.33 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 141180829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).