(4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one

C19H15NO4 — CID 108936607

IUPAC(4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(Cc2ccccc2)=N/C1=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H15NO4/c21-19-15(20-18(24-19)12-13-4-2-1-3-5-13)10-14-6-7-16-17(11-14)23-9-8-22-16/h1-7,10-11H,8-9,12H2/b15-10+
InChIKeyMESLEDRTHWQCQA-XNTDXEJSSA-N
MW321.33 g/mol
LogP3.00
Rot. Bonds3

About (4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 108936607) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is (4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
PubChem CID108936607
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name(4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(Cc2ccccc2)=N/C1=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H15NO4/c21-19-15(20-18(24-19)12-13-4-2-1-3-5-13)10-14-6-7-16-17(11-14)23-9-8-22-16/h1-7,10-11H,8-9,12H2/b15-10+
InChIKeyMESLEDRTHWQCQA-XNTDXEJSSA-N
XLogP3.00
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.00
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

(4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one
CID 108936986
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936985
(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936056
(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936289
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 101165416
(4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one
CID 15951221
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936606
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108936962
(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 2694656
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936982
N-[4-[(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508813

Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one (CID 108936607) is (4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(Cc2ccccc2)=N/C1=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is MESLEDRTHWQCQA-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H15NO4/c21-19-15(20-18(24-19)12-13-4-2-1-3-5-13)10-14-6-7-16-17(11-14)23-9-8-22-16/h1-7,10-11H,8-9,12H2/b15-10+.
What are the key properties of (4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 321.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 108936607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).