3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one

C12H11NO3 — CID 177224274

IUPAC3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one
SMILESO=c1onc(CC/C=C/c2ccccc2)o1
InChIInChI=1S/C12H11NO3/c14-12-15-11(13-16-12)9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H,5,9H2/b8-4+
InChIKeyZEQMHGGGRRLLDD-XBXARRHUSA-N
MW217.22 g/mol
LogP2.27
Rot. Bonds4

About 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one

3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one (PubChem CID 177224274) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one.

Molecular Properties

Compound Name3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one
PubChem CID177224274
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one
SMILESO=c1onc(CC/C=C/c2ccccc2)o1
InChIInChI=1S/C12H11NO3/c14-12-15-11(13-16-12)9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H,5,9H2/b8-4+
InChIKeyZEQMHGGGRRLLDD-XBXARRHUSA-N
XLogP2.27
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one
CID 139305530
ethane;[(E)-pent-1-enyl]benzene
CID 143265687
(E)-5-phenylpent-4-enal
CID 11105652
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
(E)-5-phenylpent-4-enoic acid
CID 5370650
triphenyl-[(E)-4-phenylbut-3-enyl]phosphanium
CID 15529550
3-(2,2-dimethylpropyl)-1,4,2-dioxazol-5-one
CID 142619103
[(E)-5-bromopent-1-enyl]benzene
CID 10977131
[(E)-5-iodopent-1-enyl]benzene
CID 87330563
triethyl(4-phenylbut-3-enyl)silane
CID 85256276
4-phenylbut-3-enyl formate
CID 91350820
5-[(E)-4-phenylbut-3-enyl]oxolan-3-one
CID 10353266

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one?
The IUPAC name of 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one (CID 177224274) is 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one.
What is the SMILES notation for 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one?
The canonical SMILES for 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one is O=c1onc(CC/C=C/c2ccccc2)o1.
What is the InChIKey of 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one?
The InChIKey is ZEQMHGGGRRLLDD-XBXARRHUSA-N. The full InChI is InChI=1S/C12H11NO3/c14-12-15-11(13-16-12)9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H,5,9H2/b8-4+.
What are the key properties of 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one?
3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one has a molecular weight of 217.22 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one is sourced from PubChem (CID 177224274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).