4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal

C15H17NO2 — CID 90814743

IUPAC4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
SMILESO=CCCCC1C=C(C=Cc2ccccc2)NO1
InChIInChI=1S/C15H17NO2/c17-11-5-4-8-15-12-14(16-18-15)10-9-13-6-2-1-3-7-13/h1-3,6-7,9-12,15-16H,4-5,8H2
InChIKeyFEDUICLPLCEWGW-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.86
Rot. Bonds6

About 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal

4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal (PubChem CID 90814743) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal.

Molecular Properties

Compound Name4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
PubChem CID90814743
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
SMILESO=CCCCC1C=C(C=Cc2ccccc2)NO1
InChIInChI=1S/C15H17NO2/c17-11-5-4-8-15-12-14(16-18-15)10-9-13-6-2-1-3-7-13/h1-3,6-7,9-12,15-16H,4-5,8H2
InChIKeyFEDUICLPLCEWGW-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal 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

4-[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
CID 91437897
3-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal
CID 91344002
4-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal
CID 91507829

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal?
The IUPAC name of 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal (CID 90814743) is 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal.
What is the SMILES notation for 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal?
The canonical SMILES for 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal is O=CCCCC1C=C(C=Cc2ccccc2)NO1.
What is the InChIKey of 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal?
The InChIKey is FEDUICLPLCEWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c17-11-5-4-8-15-12-14(16-18-15)10-9-13-6-2-1-3-7-13/h1-3,6-7,9-12,15-16H,4-5,8H2.
What are the key properties of 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal?
4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal has a molecular weight of 243.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal is sourced from PubChem (CID 90814743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).