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

C17H14ClNO3 — CID 653184

IUPAC4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CC(=O)c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H14ClNO3/c1-11-17(21)19(14-7-2-3-8-16(14)22-11)10-15(20)12-5-4-6-13(18)9-12/h2-9,11H,10H2,1H3
InChIKeyTVMZMSUHALPILK-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.34
Rot. Bonds3

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

4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 653184) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID653184
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CC(=O)c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H14ClNO3/c1-11-17(21)19(14-7-2-3-8-16(14)22-11)10-15(20)12-5-4-6-13(18)9-12/h2-9,11H,10H2,1H3
InChIKeyTVMZMSUHALPILK-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.34
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-methylphenyl)carbonyl]-2-phenyl-2H-1,4-benzoxazin-3(4H)-one
CID 5157550
4-(4-Chloro-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1088409
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
[(2Z)-2-(3-chlorobenzylidene)-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]acetic acid
CID 24761570
4-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 649246
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
4-[2-(4-methoxyphenyl)-2-oxoethyl]-2H-1,4-benzoxazin-3(4H)-one
CID 1088408

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one (CID 653184) is 4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(CC(=O)c2cccc(Cl)c2)C1=O.
What is the InChIKey of 4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is TVMZMSUHALPILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-11-17(21)19(14-7-2-3-8-16(14)22-11)10-15(20)12-5-4-6-13(18)9-12/h2-9,11H,10H2,1H3.
What are the key properties of 4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 315.76 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 653184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).