4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde

C19H17NO2 — CID 25138413

IUPAC4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(CC2CC(/C=C/c3ccccc3)=NO2)cc1
InChIInChI=1S/C19H17NO2/c21-14-17-8-6-16(7-9-17)12-19-13-18(20-22-19)11-10-15-4-2-1-3-5-15/h1-11,14,19H,12-13H2/b11-10+
InChIKeyRZSARONCOMBRBN-ZHACJKMWSA-N
MW291.35 g/mol
LogP3.90
Rot. Bonds5

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

4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde (PubChem CID 25138413) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde
PubChem CID25138413
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(CC2CC(/C=C/c3ccccc3)=NO2)cc1
InChIInChI=1S/C19H17NO2/c21-14-17-8-6-16(7-9-17)12-19-13-18(20-22-19)11-10-15-4-2-1-3-5-15/h1-11,14,19H,12-13H2/b11-10+
InChIKeyRZSARONCOMBRBN-ZHACJKMWSA-N
XLogP3.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylbuta-1,3-dienyl)benzaldehyde
CID 71360938
(2S)-2-benzyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 129362542
3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
CID 14616477
3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one
CID 54184037
benzaldehyde;formamide
CID 87258384
4-[(E)-2-[4-(chloromethyl)phenyl]ethenyl]benzaldehyde
CID 142223936
benzaldehyde;hydrate
CID 86741597
benzene;terephthalaldehyde
CID 163498156
5-benzyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544914
5-benzyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544919
4-[[3-(3-phenylpropyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]phenol
CID 42613647
(5S)-5-benzyl-3-naphthalen-1-yl-4,5-dihydro-1,2-oxazole
CID 71561575

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde (CID 25138413) is 4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde is O=Cc1ccc(CC2CC(/C=C/c3ccccc3)=NO2)cc1.
What is the InChIKey of 4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde?
The InChIKey is RZSARONCOMBRBN-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17NO2/c21-14-17-8-6-16(7-9-17)12-19-13-18(20-22-19)11-10-15-4-2-1-3-5-15/h1-11,14,19H,12-13H2/b11-10+.
What are the key properties of 4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde?
4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde has a molecular weight of 291.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzaldehyde is sourced from PubChem (CID 25138413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).