1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one

C20H23NO2 — CID 167692170

IUPAC1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one
SMILESCC1(C)COc2ccccc2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-20(2)15-23-18-13-7-6-12-17(18)21(20)19(22)14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3
InChIKeyXCMRHOQEPVJGJK-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.21
Rot. Bonds4

About 1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one

1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one (PubChem CID 167692170) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one
PubChem CID167692170
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one
SMILESCC1(C)COc2ccccc2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-20(2)15-23-18-13-7-6-12-17(18)21(20)19(22)14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3
InChIKeyXCMRHOQEPVJGJK-UHFFFAOYSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one
CID 167573407
2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one
CID 167644306
1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167704570
1-(2,2-dimethyl-7-morpholin-4-yl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167545122
2,2-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-one
CID 115275193
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-(8-fluoro-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167559807
1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one
CID 167675565
5-phenylpentan-2-one
CID 16701
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine
CID 144630520
1-(4,4-dimethyl-1,3-oxazolidin-3-yl)-3-phenylpropan-1-one
CID 110740632

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one (CID 167692170) is 1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one is CC1(C)COc2ccccc2N1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one?
The InChIKey is XCMRHOQEPVJGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2)15-23-18-13-7-6-12-17(18)21(20)19(22)14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3.
What are the key properties of 1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one?
1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one has a molecular weight of 309.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 167692170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).