3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one

C22H16FNO3 — CID 132585134

IUPAC3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one
SMILESO=C(CC1c2ccccc2OC(=O)N1c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H16FNO3/c23-16-10-12-17(13-11-16)24-19(14-20(25)15-6-2-1-3-7-15)18-8-4-5-9-21(18)27-22(24)26/h1-13,19H,14H2
InChIKeyFQYUPTJRUHFBSM-UHFFFAOYSA-N
MW361.37 g/mol
LogP5.16
Rot. Bonds4

About 3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one

3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one (PubChem CID 132585134) has the molecular formula C22H16FNO3 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one
PubChem CID132585134
Molecular FormulaC22H16FNO3
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Name3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one
SMILESO=C(CC1c2ccccc2OC(=O)N1c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H16FNO3/c23-16-10-12-17(13-11-16)24-19(14-20(25)15-6-2-1-3-7-15)18-8-4-5-9-21(18)27-22(24)26/h1-13,19H,14H2
InChIKeyFQYUPTJRUHFBSM-UHFFFAOYSA-N
XLogP5.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.37
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one
CID 138971729
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354
1-(4-fluorophenyl)-2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanone
CID 132503091
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one
CID 135027642
8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one
CID 11795783
1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3818308
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(2-phenylmethoxyphenyl)azetidin-2-one
CID 68536977
1-(4-fluorophenyl)-4-hydroxy-2-phenyl-3-propanoyl-2H-pyrrol-5-one
CID 108638122
2-(9H-xanthen-9-yl)acetic acid
CID 834662
3-benzoyl-3H-1-benzofuran-2-one
CID 70129495

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one?
The IUPAC name of 3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one (CID 132585134) is 3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one is O=C(CC1c2ccccc2OC(=O)N1c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one?
The InChIKey is FQYUPTJRUHFBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3/c23-16-10-12-17(13-11-16)24-19(14-20(25)15-6-2-1-3-7-15)18-8-4-5-9-21(18)27-22(24)26/h1-13,19H,14H2.
What are the key properties of 3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one?
3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one has a molecular weight of 361.37 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 132585134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).