2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one

C16H13NO4 — CID 718644

IUPAC2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one
SMILESCOc1cc(OC)cc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C16H13NO4/c1-19-11-7-10(8-12(9-11)20-2)15-17-14-6-4-3-5-13(14)16(18)21-15/h3-9H,1-2H3
InChIKeyWXUJKDMZSFBKCN-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.87
Rot. Bonds3

About 2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one

2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one (PubChem CID 718644) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one
PubChem CID718644
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one
SMILESCOc1cc(OC)cc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C16H13NO4/c1-19-11-7-10(8-12(9-11)20-2)15-17-14-6-4-3-5-13(14)16(18)21-15/h3-9H,1-2H3
InChIKeyWXUJKDMZSFBKCN-UHFFFAOYSA-N
XLogP2.87
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 708717
2-(3,4,5-Trimethoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 292880
2-(2-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 752387
[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate
CID 5291337
[4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate
CID 5377701
4-[(E)-2-(4-oxo-4H-3,1-benzoxazin-2-yl)ethenyl]phenyl acetate
CID 5718167
4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl acetate
CID 741510
2-(3-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 699931
2-(4-ethoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 714792
4-oxo-2-phenyl-4H-3,1-benzoxazin-7-yl acetate
CID 683406
2-[2-(2-methoxyphenyl)vinyl]-4-oxo-4H-3,1-benzoxazin-6-yl acetate
CID 5741500
4-(4-Oxo-3,1-benzoxazin-2-YL)phenyl propanoate
CID 976535

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one (CID 718644) is 2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one is COc1cc(OC)cc(-c2nc3ccccc3c(=O)o2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one?
The InChIKey is WXUJKDMZSFBKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-19-11-7-10(8-12(9-11)20-2)15-17-14-6-4-3-5-13(14)16(18)21-15/h3-9H,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one?
2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one has a molecular weight of 283.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 718644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).