6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one

C17H14ClNO3 — CID 44714875

IUPAC6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2N(C)C1=O
InChIInChI=1S/C17H14ClNO3/c1-10-17(21)19(2)14-9-12(5-8-15(14)22-10)16(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3
InChIKeyCXQJHUPNFZNPLD-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.31
Rot. Bonds2

About 6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one

6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 44714875) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID44714875
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2N(C)C1=O
InChIInChI=1S/C17H14ClNO3/c1-10-17(21)19(2)14-9-12(5-8-15(14)22-10)16(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3
InChIKeyCXQJHUPNFZNPLD-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 7536483
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal
CID 82479708
N-(3,4-difluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683250
2,4-dimethyl-6-[2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100944
N-[(2-chlorophenyl)methyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683170
2,4-dimethyl-6-[2-(propan-2-ylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100941
(2S)-2,4-dimethyl-6-(piperidine-4-carbonyl)-1,4-benzoxazin-3-one
CID 51713867
6-(2,6-dimethylpiperidine-1-carbonyl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 110683186
N-[2-(2-fluorophenyl)ethyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683181
N-(4-methoxyphenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683224

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one (CID 44714875) is 6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2N(C)C1=O.
What is the InChIKey of 6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is CXQJHUPNFZNPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-10-17(21)19(2)14-9-12(5-8-15(14)22-10)16(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3.
What are the key properties of 6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one?
6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 315.76 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 44714875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).