3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal

C15H17Cl2NO2 — CID 89275510

IUPAC3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal
SMILESCC(C)C1ON=C(c2c(Cl)cccc2Cl)C1CCC=O
InChIInChI=1S/C15H17Cl2NO2/c1-9(2)15-10(5-4-8-19)14(18-20-15)13-11(16)6-3-7-12(13)17/h3,6-10,15H,4-5H2,1-2H3
InChIKeyKZKKFROUTNLIMI-UHFFFAOYSA-N
MW314.21 g/mol
LogP4.35
Rot. Bonds5

About 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal

3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal (PubChem CID 89275510) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal
PubChem CID89275510
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Name3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal
SMILESCC(C)C1ON=C(c2c(Cl)cccc2Cl)C1CCC=O
InChIInChI=1S/C15H17Cl2NO2/c1-9(2)15-10(5-4-8-19)14(18-20-15)13-11(16)6-3-7-12(13)17/h3,6-10,15H,4-5H2,1-2H3
InChIKeyKZKKFROUTNLIMI-UHFFFAOYSA-N
XLogP4.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal 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 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal (CID 89275510) is 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal is CC(C)C1ON=C(c2c(Cl)cccc2Cl)C1CCC=O.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal?
The InChIKey is KZKKFROUTNLIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c1-9(2)15-10(5-4-8-19)14(18-20-15)13-11(16)6-3-7-12(13)17/h3,6-10,15H,4-5H2,1-2H3.
What are the key properties of 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal?
3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal has a molecular weight of 314.21 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal is sourced from PubChem (CID 89275510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).