(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal

C13H11NO2 — CID 22058240

IUPAC(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal
SMILESCc1onc(-c2ccccc2)c1/C=C/C=O
InChIInChI=1S/C13H11NO2/c1-10-12(8-5-9-15)13(14-16-10)11-6-3-2-4-7-11/h2-9H,1H3/b8-5+
InChIKeyGWBXEWFOYVEZRS-VMPITWQZSA-N
MW213.24 g/mol
LogP2.86
Rot. Bonds3

About (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal

(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal (PubChem CID 22058240) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal
PubChem CID22058240
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal
SMILESCc1onc(-c2ccccc2)c1/C=C/C=O
InChIInChI=1S/C13H11NO2/c1-10-12(8-5-9-15)13(14-16-10)11-6-3-2-4-7-11/h2-9H,1H3/b8-5+
InChIKeyGWBXEWFOYVEZRS-VMPITWQZSA-N
XLogP2.86
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid
CID 170872194
5-methyl-3-phenyl-4-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2-oxazole
CID 66643640
5-[(Z)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]-1H-pyrazole-3-carboxylic acid
CID 66643535
(E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one
CID 102099194
ethyl 2-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 66643683
1,3-bis(5-methyl-3-phenyl-1,2-oxazol-4-yl)urea
CID 2764630
4-(bromomethyl)-5-methyl-3-phenyl-1,2-oxazole
CID 2776147
N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide
CID 171353123
4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
CID 46783221
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
4-methyl-2,6-diphenylpyrimidine-5-carbaldehyde
CID 14878093
2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]-N-propyl-1,3-thiazole-5-carboxamide
CID 67521168

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal?
The IUPAC name of (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal (CID 22058240) is (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal?
The canonical SMILES for (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal is Cc1onc(-c2ccccc2)c1/C=C/C=O.
What is the InChIKey of (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal?
The InChIKey is GWBXEWFOYVEZRS-VMPITWQZSA-N. The full InChI is InChI=1S/C13H11NO2/c1-10-12(8-5-9-15)13(14-16-10)11-6-3-2-4-7-11/h2-9H,1H3/b8-5+.
What are the key properties of (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal?
(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal has a molecular weight of 213.24 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal is sourced from PubChem (CID 22058240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).