[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C20H18N2O7 — CID 9067203

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)c3cc(OC)c4c(c3)OCCO4)n2)c1
InChIInChI=1S/C20H18N2O7/c1-24-14-5-3-4-12(8-14)19-21-17(29-22-19)11-28-20(23)13-9-15(25-2)18-16(10-13)26-6-7-27-18/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyXVYBKIOGOCCJOP-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.88
Rot. Bonds6

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 9067203) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID9067203
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)c3cc(OC)c4c(c3)OCCO4)n2)c1
InChIInChI=1S/C20H18N2O7/c1-24-14-5-3-4-12(8-14)19-21-17(29-22-19)11-28-20(23)13-9-15(25-2)18-16(10-13)26-6-7-27-18/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyXVYBKIOGOCCJOP-UHFFFAOYSA-N
XLogP2.88
TPSA102.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782282
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
1,3-benzoxazol-2-ylmethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067249
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 18203731
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 9067203) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cccc(-c2noc(COC(=O)c3cc(OC)c4c(c3)OCCO4)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is XVYBKIOGOCCJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-24-14-5-3-4-12(8-14)19-21-17(29-22-19)11-28-20(23)13-9-15(25-2)18-16(10-13)26-6-7-27-18/h3-5,8-10H,6-7,11H2,1-2H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 9067203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).