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

C17H13NO3 — CID 3122852

IUPAC2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one
SMILESCOc1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C17H13NO3/c1-20-13-9-6-12(7-10-13)8-11-16-18-17(19)14-4-2-3-5-15(14)21-16/h2-11H,1H3
InChIKeyTWCMCYYZVRDTPJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.37
Rot. Bonds3

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

2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one (PubChem CID 3122852) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one
PubChem CID3122852
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one
SMILESCOc1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C17H13NO3/c1-20-13-9-6-12(7-10-13)8-11-16-18-17(19)14-4-2-3-5-15(14)21-16/h2-11H,1H3
InChIKeyTWCMCYYZVRDTPJ-UHFFFAOYSA-N
XLogP3.37
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one
CID 4885938
2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid
CID 73242600
2-[2-(5-methylfuran-2-yl)ethenyl]-1,3-benzoxazin-4-one
CID 4891351
2-(2-thiophen-2-ylethenyl)-1,3-benzoxazin-4-one
CID 4888492
2-(2-hydroxy-5-methoxyphenyl)-1,3-benzoxazin-4-one
CID 135763141
[2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate
CID 92955813
2-[3-(4-methoxyphenyl)prop-2-enyl]chromen-4-one
CID 70138614
3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-1-benzofuran
CID 102284965
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083407
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083405
2-butyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzofuran
CID 23445662

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one (CID 3122852) is 2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one is COc1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one?
The InChIKey is TWCMCYYZVRDTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-20-13-9-6-12(7-10-13)8-11-16-18-17(19)14-4-2-3-5-15(14)21-16/h2-11H,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one?
2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one has a molecular weight of 279.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one is sourced from PubChem (CID 3122852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).