4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal

C13H15NO2 — CID 91507829

IUPAC4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal
SMILESO=CCCCC1C=C(c2ccccc2)NO1
InChIInChI=1S/C13H15NO2/c15-9-5-4-8-12-10-13(14-16-12)11-6-2-1-3-7-11/h1-3,6-7,9-10,12,14H,4-5,8H2
InChIKeyKVCTVBAVWCNNPR-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.30
Rot. Bonds5

About 4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal

4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal (PubChem CID 91507829) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal.

Molecular Properties

Compound Name4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal
PubChem CID91507829
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal
SMILESO=CCCCC1C=C(c2ccccc2)NO1
InChIInChI=1S/C13H15NO2/c15-9-5-4-8-12-10-13(14-16-12)11-6-2-1-3-7-11/h1-3,6-7,9-10,12,14H,4-5,8H2
InChIKeyKVCTVBAVWCNNPR-UHFFFAOYSA-N
XLogP2.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.30
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'}

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Related Compounds

3-[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal
CID 90798483
4-[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
CID 91437897
5-Butyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57079399
5-Ethenyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57123992
4-[3-(2-Phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
CID 90814743
4-[3-(3-Nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
CID 90980212
3-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal
CID 91344002
5-Methyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 91349507
(5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde
CID 101057450

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal?
The IUPAC name of 4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal (CID 91507829) is 4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal.
What is the SMILES notation for 4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal?
The canonical SMILES for 4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal is O=CCCCC1C=C(c2ccccc2)NO1.
What is the InChIKey of 4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal?
The InChIKey is KVCTVBAVWCNNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-9-5-4-8-12-10-13(14-16-12)11-6-2-1-3-7-11/h1-3,6-7,9-10,12,14H,4-5,8H2.
What are the key properties of 4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal?
4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal has a molecular weight of 217.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal is sourced from PubChem (CID 91507829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).