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

C17H13NO3 — CID 5291397

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one
SMILESCOc1ccc(/C=C/c2nc(=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/b11-8+
InChIKeyTWCMCYYZVRDTPJ-DHZHZOJOSA-N
MW279.30 g/mol
LogP3.37
Rot. Bonds3

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

2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one (PubChem CID 5291397) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one
PubChem CID5291397
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one
SMILESCOc1ccc(/C=C/c2nc(=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/b11-8+
InChIKeyTWCMCYYZVRDTPJ-DHZHZOJOSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one (CID 5291397) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one is COc1ccc(/C=C/c2nc(=O)c3ccccc3o2)cc1.
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one?
The InChIKey is TWCMCYYZVRDTPJ-DHZHZOJOSA-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/b11-8+.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one?
2-[(E)-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-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one is sourced from PubChem (CID 5291397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).