[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C21H18N2O5 — CID 7622554

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCc1ccccc1-c1noc(COC(=O)/C=C/c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H18N2O5/c1-14-4-2-3-5-16(14)21-22-19(28-23-21)13-27-20(24)9-7-15-6-8-17-18(12-15)26-11-10-25-17/h2-9,12H,10-11,13H2,1H3/b9-7+
InChIKeyAPXPWWRDEVTLNM-VQHVLOKHSA-N
MW378.38 g/mol
LogP3.57
Rot. Bonds5

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 7622554) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID7622554
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCc1ccccc1-c1noc(COC(=O)/C=C/c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H18N2O5/c1-14-4-2-3-5-16(14)21-22-19(28-23-21)13-27-20(24)9-7-15-6-8-17-18(12-15)26-11-10-25-17/h2-9,12H,10-11,13H2,1H3/b9-7+
InChIKeyAPXPWWRDEVTLNM-VQHVLOKHSA-N
XLogP3.57
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 ≤ 53.57
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-phenyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725215
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852536
[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-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 55475691
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406948
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665468
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8601130
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16596084
(E)-3-(1,3-benzodioxol-5-yl)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99997340
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8533566
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622453

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [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) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is Cc1ccccc1-c1noc(COC(=O)/C=C/c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is APXPWWRDEVTLNM-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-14-4-2-3-5-16(14)21-22-19(28-23-21)13-27-20(24)9-7-15-6-8-17-18(12-15)26-11-10-25-17/h2-9,12H,10-11,13H2,1H3/b9-7+.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 378.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 7622554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).