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

C17H17NO3 — CID 3782032

IUPAC4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1cccc(CN2C(=O)C(C)Oc3ccccc32)c1
InChIInChI=1S/C17H17NO3/c1-12-17(19)18(15-8-3-4-9-16(15)21-12)11-13-6-5-7-14(10-13)20-2/h3-10,12H,11H2,1-2H3
InChIKeyBMJAFFLXRYUBHZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.01
Rot. Bonds3

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

4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 3782032) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID3782032
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1cccc(CN2C(=O)C(C)Oc3ccccc32)c1
InChIInChI=1S/C17H17NO3/c1-12-17(19)18(15-8-3-4-9-16(15)21-12)11-13-6-5-7-14(10-13)20-2/h3-10,12H,11H2,1-2H3
InChIKeyBMJAFFLXRYUBHZ-UHFFFAOYSA-N
XLogP3.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one (CID 3782032) is 4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one is COc1cccc(CN2C(=O)C(C)Oc3ccccc32)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is BMJAFFLXRYUBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-17(19)18(15-8-3-4-9-16(15)21-12)11-13-6-5-7-14(10-13)20-2/h3-10,12H,11H2,1-2H3.
What are the key properties of 4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 283.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3782032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).