(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

C21H18N2O5 — CID 7725215

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCCO2)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H18N2O5/c24-20(10-8-15-7-9-17-18(13-15)26-12-4-11-25-17)27-14-19-22-21(23-28-19)16-5-2-1-3-6-16/h1-3,5-10,13H,4,11-12,14H2/b10-8+
InChIKeyHENBCNRJEDMNNZ-CSKARUKUSA-N
MW378.38 g/mol
LogP3.65
Rot. Bonds5

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (PubChem CID 7725215) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
PubChem CID7725215
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCCO2)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H18N2O5/c24-20(10-8-15-7-9-17-18(13-15)26-12-4-11-25-17)27-14-19-22-21(23-28-19)16-5-2-1-3-6-16/h1-3,5-10,13H,4,11-12,14H2/b10-8+
InChIKeyHENBCNRJEDMNNZ-CSKARUKUSA-N
XLogP3.65
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
[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-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 55475691
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8514984
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517681
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725168
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8567018
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485374
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724325
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 71954231
(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724776

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The IUPAC name of (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) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCCCO2)OCc1nc(-c2ccccc2)no1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The InChIKey is HENBCNRJEDMNNZ-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-20(10-8-15-7-9-17-18(13-15)26-12-4-11-25-17)27-14-19-22-21(23-28-19)16-5-2-1-3-6-16/h1-3,5-10,13H,4,11-12,14H2/b10-8+.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate has a molecular weight of 378.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is sourced from PubChem (CID 7725215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).