[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H16N2O5 — CID 9491145

IUPAC[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1cccc(-c2nnc(COC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C19H16N2O5/c1-12-3-2-4-13(9-12)18-21-20-17(26-18)11-25-19(22)14-5-6-15-16(10-14)24-8-7-23-15/h2-6,9-10H,7-8,11H2,1H3
InChIKeySNQYMBZNRFMNPW-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.17
Rot. Bonds4

About [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 9491145) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID9491145
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1cccc(-c2nnc(COC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C19H16N2O5/c1-12-3-2-4-13(9-12)18-21-20-17(26-18)11-25-19(22)14-5-6-15-16(10-14)24-8-7-23-15/h2-6,9-10H,7-8,11H2,1H3
InChIKeySNQYMBZNRFMNPW-UHFFFAOYSA-N
XLogP3.17
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate
CID 8845155
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 9201836
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetamidobenzoate
CID 9015747
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16854742
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 18085406
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334407
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate
CID 8627067
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methylindole-2-carboxylate
CID 166189516
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343649
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 2996247
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 9491145) is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is Cc1cccc(-c2nnc(COC(=O)c3ccc4c(c3)OCCO4)o2)c1.
What is the InChIKey of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is SNQYMBZNRFMNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12-3-2-4-13(9-12)18-21-20-17(26-18)11-25-19(22)14-5-6-15-16(10-14)24-8-7-23-15/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 9491145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).