[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate

C18H13NO4 — CID 5291337

IUPAC[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C/c1nc2ccccc2c(=O)o1
InChIInChI=1S/C18H13NO4/c1-12(20)22-16-9-5-2-6-13(16)10-11-17-19-15-8-4-3-7-14(15)18(21)23-17/h2-11H,1H3/b11-10+
InChIKeyRGKCDMDLYUUHKL-ZHACJKMWSA-N
MW307.31 g/mol
LogP3.28
Rot. Bonds3

About [2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate

[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate (PubChem CID 5291337) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate
PubChem CID5291337
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C/c1nc2ccccc2c(=O)o1
InChIInChI=1S/C18H13NO4/c1-12(20)22-16-9-5-2-6-13(16)10-11-17-19-15-8-4-3-7-14(15)18(21)23-17/h2-11H,1H3/b11-10+
InChIKeyRGKCDMDLYUUHKL-ZHACJKMWSA-N
XLogP3.28
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate?
The IUPAC name of [2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate (CID 5291337) is [2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate is CC(=O)Oc1ccccc1/C=C/c1nc2ccccc2c(=O)o1.
What is the InChIKey of [2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate?
The InChIKey is RGKCDMDLYUUHKL-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H13NO4/c1-12(20)22-16-9-5-2-6-13(16)10-11-17-19-15-8-4-3-7-14(15)18(21)23-17/h2-11H,1H3/b11-10+.
What are the key properties of [2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate?
[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate has a molecular weight of 307.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 5291337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).