[4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate

C18H13NO4 — CID 5377701

IUPAC[4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(/C=C/c3ccccc3)oc(=O)c2c1
InChIInChI=1S/C18H13NO4/c1-12(20)22-14-8-9-16-15(11-14)18(21)23-17(19-16)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+
InChIKeyLUDVEULFEIKDQU-JXMROGBWSA-N
MW307.31 g/mol
LogP3.28
Rot. Bonds3

About [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate

[4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate (PubChem CID 5377701) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate
PubChem CID5377701
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name[4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(/C=C/c3ccccc3)oc(=O)c2c1
InChIInChI=1S/C18H13NO4/c1-12(20)22-14-8-9-16-15(11-14)18(21)23-17(19-16)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+
InChIKeyLUDVEULFEIKDQU-JXMROGBWSA-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'}

Analyze [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate?
The IUPAC name of [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate (CID 5377701) is [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate.
What is the SMILES notation for [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate?
The canonical SMILES for [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate is CC(=O)Oc1ccc2nc(/C=C/c3ccccc3)oc(=O)c2c1.
What is the InChIKey of [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate?
The InChIKey is LUDVEULFEIKDQU-JXMROGBWSA-N. The full InChI is InChI=1S/C18H13NO4/c1-12(20)22-14-8-9-16-15(11-14)18(21)23-17(19-16)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+.
What are the key properties of [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate?
[4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] 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 [4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate is sourced from PubChem (CID 5377701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).