6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one

C18H17NO3 — CID 68978531

IUPAC6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccccc1C=Cc1cc(C)c2c(c1)NC(=O)CO2
InChIInChI=1S/C18H17NO3/c1-12-9-13(10-15-18(12)22-11-17(20)19-15)7-8-14-5-3-4-6-16(14)21-2/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyBCUWNOIBORTRHT-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.50
Rot. Bonds3

About 6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one

6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 68978531) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one
PubChem CID68978531
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccccc1C=Cc1cc(C)c2c(c1)NC(=O)CO2
InChIInChI=1S/C18H17NO3/c1-12-9-13(10-15-18(12)22-11-17(20)19-15)7-8-14-5-3-4-6-16(14)21-2/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyBCUWNOIBORTRHT-UHFFFAOYSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one (CID 68978531) is 6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one is COc1ccccc1C=Cc1cc(C)c2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BCUWNOIBORTRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-9-13(10-15-18(12)22-11-17(20)19-15)7-8-14-5-3-4-6-16(14)21-2/h3-10H,11H2,1-2H3,(H,19,20).
What are the key properties of 6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one?
6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 295.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68978531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).