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

C19H16N2O5 — CID 9406948

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccccc1-c1noc(COC(=O)[C@H]2COc3ccccc3O2)n1
InChIInChI=1S/C19H16N2O5/c1-12-6-2-3-7-13(12)18-20-17(26-21-18)11-24-19(22)16-10-23-14-8-4-5-9-15(14)25-16/h2-9,16H,10-11H2,1H3/t16-/m1/s1
InChIKeyBOFIPEPCZGPHML-MRXNPFEDSA-N
MW352.35 g/mol
LogP2.93
Rot. Bonds4

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

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9406948) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID9406948
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccccc1-c1noc(COC(=O)[C@H]2COc3ccccc3O2)n1
InChIInChI=1S/C19H16N2O5/c1-12-6-2-3-7-13(12)18-20-17(26-21-18)11-24-19(22)16-10-23-14-8-4-5-9-15(14)25-16/h2-9,16H,10-11H2,1H3/t16-/m1/s1
InChIKeyBOFIPEPCZGPHML-MRXNPFEDSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42319089
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55540154
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8646682
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55410002
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132658204
1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40764063
[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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dichlorophenyl)acetate
CID 8013406
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550082
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595642
[3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxymethyl]phenyl]methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2107092

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9406948) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1ccccc1-c1noc(COC(=O)[C@H]2COc3ccccc3O2)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is BOFIPEPCZGPHML-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12-6-2-3-7-13(12)18-20-17(26-21-18)11-24-19(22)16-10-23-14-8-4-5-9-15(14)25-16/h2-9,16H,10-11H2,1H3/t16-/m1/s1.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 2.93, 4 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 (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9406948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).