3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal

C13H15NO2 — CID 117309392

IUPAC3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal
SMILESCC1COC(c2ccc(CCC=O)cc2)=N1
InChIInChI=1S/C13H15NO2/c1-10-9-16-13(14-10)12-6-4-11(5-7-12)3-2-8-15/h4-8,10H,2-3,9H2,1H3
InChIKeyGYEOPWYZWIPISJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.98
Rot. Bonds4

About 3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal

3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal (PubChem CID 117309392) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal.

Molecular Properties

Compound Name3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal
PubChem CID117309392
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal
SMILESCC1COC(c2ccc(CCC=O)cc2)=N1
InChIInChI=1S/C13H15NO2/c1-10-9-16-13(14-10)12-6-4-11(5-7-12)3-2-8-15/h4-8,10H,2-3,9H2,1H3
InChIKeyGYEOPWYZWIPISJ-UHFFFAOYSA-N
XLogP1.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal?
The IUPAC name of 3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal (CID 117309392) is 3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal.
What is the SMILES notation for 3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal?
The canonical SMILES for 3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal is CC1COC(c2ccc(CCC=O)cc2)=N1.
What is the InChIKey of 3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal?
The InChIKey is GYEOPWYZWIPISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-9-16-13(14-10)12-6-4-11(5-7-12)3-2-8-15/h4-8,10H,2-3,9H2,1H3.
What are the key properties of 3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal?
3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal has a molecular weight of 217.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal is sourced from PubChem (CID 117309392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).