7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one

C17H14ClNO3 — CID 21287888

IUPAC7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one
SMILESCC1C(=O)N(C)Oc2cc(C(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C17H14ClNO3/c1-10-14-8-5-12(9-15(14)22-19(2)17(10)21)16(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3
InChIKeyKXIKAKAJCROKPR-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.44
Rot. Bonds2

About 7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one

7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one (PubChem CID 21287888) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one.

Molecular Properties

Compound Name7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one
PubChem CID21287888
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one
SMILESCC1C(=O)N(C)Oc2cc(C(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C17H14ClNO3/c1-10-14-8-5-12(9-15(14)22-19(2)17(10)21)16(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3
InChIKeyKXIKAKAJCROKPR-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714875
(4-chlorophenyl)-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)methanone
CID 102355241
7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 3087782
(4-chlorophenyl)-(1-methylpyrrol-3-yl)methanone
CID 12648629
6-(4-chlorobenzoyl)-3-methyl-1,3-benzoselenazol-2-one
CID 10089265
methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874
bis(4-chlorophenyl)methanone;1-chloro-3-(3-chlorophenyl)benzene
CID 70610303
6-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-methylquinolin-2-one
CID 101359142
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
6-(4-chlorobenzoyl)-4-(3-chlorophenyl)-1-methylquinolin-2-one
CID 11452553
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one?
The IUPAC name of 7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one (CID 21287888) is 7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one.
What is the SMILES notation for 7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one?
The canonical SMILES for 7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one is CC1C(=O)N(C)Oc2cc(C(=O)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of 7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one?
The InChIKey is KXIKAKAJCROKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-10-14-8-5-12(9-15(14)22-19(2)17(10)21)16(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3.
What are the key properties of 7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one?
7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one has a molecular weight of 315.76 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorobenzoyl)-2,4-dimethyl-4H-1,2-benzoxazin-3-one is sourced from PubChem (CID 21287888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).