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

C16H13Cl2NO2 — CID 23411018

IUPAC6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Cl)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H13Cl2NO2/c1-10-16(20)19(9-11-2-4-12(17)5-3-11)14-8-13(18)6-7-15(14)21-10/h2-8,10H,9H2,1H3
InChIKeyXUBBZKNIWOFLAC-UHFFFAOYSA-N
MW322.19 g/mol
LogP4.31
Rot. Bonds2

About 6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one

6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 23411018) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID23411018
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Cl)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H13Cl2NO2/c1-10-16(20)19(9-11-2-4-12(17)5-3-11)14-8-13(18)6-7-15(14)21-10/h2-8,10H,9H2,1H3
InChIKeyXUBBZKNIWOFLAC-UHFFFAOYSA-N
XLogP4.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
6-chloro-2-methyl-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 23411083
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452316
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23410599
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 82143012
N-(4-butylphenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409217
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one (CID 23411018) is 6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(Cl)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is XUBBZKNIWOFLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c1-10-16(20)19(9-11-2-4-12(17)5-3-11)14-8-13(18)6-7-15(14)21-10/h2-8,10H,9H2,1H3.
What are the key properties of 6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 322.19 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23411018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).