4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

C16H12ClNO3 — CID 649246

IUPAC4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO3/c17-12-7-5-11(6-8-12)14(19)9-18-13-3-1-2-4-15(13)21-10-16(18)20/h1-8H,9-10H2
InChIKeyLEOYIFQNYANRSY-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.95
Rot. Bonds3

About 4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 649246) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID649246
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO3/c17-12-7-5-11(6-8-12)14(19)9-18-13-3-1-2-4-15(13)21-10-16(18)20/h1-8H,9-10H2
InChIKeyLEOYIFQNYANRSY-UHFFFAOYSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[2-(methylamino)phenoxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132257265
4-Benzoyl-2-phenyl-4H-benzo[1,4]oxazin-3-one
CID 3254714
4-(4-Chloro-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1088409
4-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 5295598
2-(4-Chlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 873977
2-Methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
(4-Chlorophenyl)(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)methanone
CID 3457106
[3-(tert-butyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl](2-methylphenyl)methanone
CID 3554908
4-chloro-N-[4-(2-ethoxyanilino)-4-oxobutyl]benzamide
CID 4857924
[(2Z)-2-(3-chlorobenzylidene)-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]acetic acid
CID 24761570
2-(4-fluorophenyl)-2-oxoethyl (2-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 750758
4-(2-Chloro-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 655620

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 649246) is 4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is LEOYIFQNYANRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-12-7-5-11(6-8-12)14(19)9-18-13-3-1-2-4-15(13)21-10-16(18)20/h1-8H,9-10H2.
What are the key properties of 4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 301.73 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 649246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).