(E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one

C21H15NO4 — CID 102099194

IUPAC(E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one
SMILESCc1onc(-c2ccccc2)c1/C=C/C(=O)c1ccc2c(c1)OC=CO2
InChIInChI=1S/C21H15NO4/c1-14-17(21(22-26-14)15-5-3-2-4-6-15)8-9-18(23)16-7-10-19-20(13-16)25-12-11-24-19/h2-13H,1H3/b9-8+
InChIKeyUYLCFDUGLIUJQF-CMDGGOBGSA-N
MW345.35 g/mol
LogP4.79
Rot. Bonds4

About (E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one

(E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one (PubChem CID 102099194) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is (E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one
PubChem CID102099194
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name(E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one
SMILESCc1onc(-c2ccccc2)c1/C=C/C(=O)c1ccc2c(c1)OC=CO2
InChIInChI=1S/C21H15NO4/c1-14-17(21(22-26-14)15-5-3-2-4-6-15)8-9-18(23)16-7-10-19-20(13-16)25-12-11-24-19/h2-13H,1H3/b9-8+
InChIKeyUYLCFDUGLIUJQF-CMDGGOBGSA-N
XLogP4.79
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal
CID 22058240
5-[(Z)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]-1H-pyrazole-3-carboxylic acid
CID 66643535
1,3-bis(5-methyl-3-phenyl-1,2-oxazol-4-yl)urea
CID 2764630
1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 123331276
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
(E)-3-(3,5-diphenyl-1,2-oxazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 57382500
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 700898
5-methyl-3-phenyl-4-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2-oxazole
CID 66643640
ethyl 2-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 66643683
5-methyl-3-phenyl-N,N-bis(prop-2-enyl)-1,2-oxazole-4-carboxamide
CID 807635
(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one (CID 102099194) is (E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one is Cc1onc(-c2ccccc2)c1/C=C/C(=O)c1ccc2c(c1)OC=CO2.
What is the InChIKey of (E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one?
The InChIKey is UYLCFDUGLIUJQF-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H15NO4/c1-14-17(21(22-26-14)15-5-3-2-4-6-15)8-9-18(23)16-7-10-19-20(13-16)25-12-11-24-19/h2-13H,1H3/b9-8+.
What are the key properties of (E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one?
(E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one has a molecular weight of 345.35 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 102099194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).