(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one

C14H13NO2 — CID 154926167

IUPAC(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/c1cc(-c2ccccc2)no1
InChIInChI=1S/C14H13NO2/c1-2-12(16)8-9-13-10-14(15-17-13)11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+
InChIKeyJBICAXCVPIYVAQ-CMDGGOBGSA-N
MW227.26 g/mol
LogP3.33
Rot. Bonds4

About (E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one

(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one (PubChem CID 154926167) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one
PubChem CID154926167
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/c1cc(-c2ccccc2)no1
InChIInChI=1S/C14H13NO2/c1-2-12(16)8-9-13-10-14(15-17-13)11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+
InChIKeyJBICAXCVPIYVAQ-CMDGGOBGSA-N
XLogP3.33
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pent-1-en-3-one
CID 154926197
(E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid
CID 11253566
1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one
CID 10130602
3-(dimethylamino)-1-(3-phenyl-1,2-oxazol-5-yl)prop-2-en-1-one
CID 2745542
(3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one
CID 101105045
3-ethyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 102534295
ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate
CID 58032908
2-[(3-phenyl-1,2-oxazol-5-yl)methyl-propylamino]acetic acid
CID 61006913
(Z)-N-[tert-butyl(dimethyl)silyl]-1-phenyl-2-(3-phenyl-1,2-oxazol-5-yl)ethenamine
CID 13333693
ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate
CID 86919307
3-(aminomethyl)-N-methylcyclobutan-1-amine;3-phenyl-1,2-oxazole-5-carbaldehyde
CID 145111341
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one?
The IUPAC name of (E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one (CID 154926167) is (E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one?
The canonical SMILES for (E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one is CCC(=O)/C=C/c1cc(-c2ccccc2)no1.
What is the InChIKey of (E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one?
The InChIKey is JBICAXCVPIYVAQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-12(16)8-9-13-10-14(15-17-13)11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+.
What are the key properties of (E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one?
(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one has a molecular weight of 227.26 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one is sourced from PubChem (CID 154926167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).