4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one

C17H17NO2 — CID 1431718

IUPAC4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C17H17NO2/c1-12-7-8-13(2)14(9-12)10-18-15-5-3-4-6-16(15)20-11-17(18)19/h3-9H,10-11H2,1-2H3
InChIKeyJUSQAVCIQWKNDT-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.23
Rot. Bonds2

About 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one

4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 1431718) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID1431718
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C17H17NO2/c1-12-7-8-13(2)14(9-12)10-18-15-5-3-4-6-16(15)20-11-17(18)19/h3-9H,10-11H2,1-2H3
InChIKeyJUSQAVCIQWKNDT-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one (CID 1431718) is 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1ccc(C)c(CN2C(=O)COc3ccccc32)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is JUSQAVCIQWKNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12-7-8-13(2)14(9-12)10-18-15-5-3-4-6-16(15)20-11-17(18)19/h3-9H,10-11H2,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one?
4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 267.33 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).