4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one

C24H21NO2 — CID 162416101

IUPAC4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one
SMILESCC(=O)CCC1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C24H21NO2/c1-18(26)16-17-24(20-12-6-3-7-13-20)21-14-8-9-15-22(21)25-23(27-24)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3
InChIKeySMNJZNISILIMDH-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.41
Rot. Bonds5

About 4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one

4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one (PubChem CID 162416101) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one
PubChem CID162416101
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one
SMILESCC(=O)CCC1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C24H21NO2/c1-18(26)16-17-24(20-12-6-3-7-13-20)21-14-8-9-15-22(21)25-23(27-24)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3
InChIKeySMNJZNISILIMDH-UHFFFAOYSA-N
XLogP5.41
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one
CID 162415804
(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 139192180
(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 139192178
(4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate
CID 175467797
(4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine
CID 102454729
5-(3-oxobutyl)-3,5-diphenyl-1,3-oxazolidine-2,4-dione
CID 102476767
(5R)-2,5-diphenyl-5-propan-2-yl-1,3-oxazol-4-one
CID 171341368
(4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]
CID 134946305
3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane
CID 66552697
2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
CID 154714278
4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
CID 102291699
3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile
CID 163288493

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one?
The IUPAC name of 4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one (CID 162416101) is 4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one.
What is the SMILES notation for 4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one?
The canonical SMILES for 4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one is CC(=O)CCC1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of 4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one?
The InChIKey is SMNJZNISILIMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c1-18(26)16-17-24(20-12-6-3-7-13-20)21-14-8-9-15-22(21)25-23(27-24)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3.
What are the key properties of 4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one?
4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one has a molecular weight of 355.44 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one is sourced from PubChem (CID 162416101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).