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

C21H17NO5 — CID 55475691

IUPAC(3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)OCc1cc(-c2ccccc2)no1
InChIInChI=1S/C21H17NO5/c23-21(9-7-15-6-8-19-20(12-15)25-11-10-24-19)26-14-17-13-18(22-27-17)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14H2/b9-7+
InChIKeyIYYCXRXEQLSSHH-VQHVLOKHSA-N
MW363.37 g/mol
LogP3.87
Rot. Bonds5

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

(3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 55475691) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID55475691
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)OCc1cc(-c2ccccc2)no1
InChIInChI=1S/C21H17NO5/c23-21(9-7-15-6-8-19-20(12-15)25-11-10-24-19)26-14-17-13-18(22-27-17)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14H2/b9-7+
InChIKeyIYYCXRXEQLSSHH-VQHVLOKHSA-N
XLogP3.87
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725215
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 75363601
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622554
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622453
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623897
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8943745
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622748
ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate
CID 86919307
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623836
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 32744098
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621536

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 55475691) is (3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for (3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for (3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCCO2)OCc1cc(-c2ccccc2)no1.
What is the InChIKey of (3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is IYYCXRXEQLSSHH-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H17NO5/c23-21(9-7-15-6-8-19-20(12-15)25-11-10-24-19)26-14-17-13-18(22-27-17)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14H2/b9-7+.
What are the key properties of (3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
(3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 363.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 55475691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).