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

C19H15ClN2O6 — CID 8782282

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)cc2c1OCCO2
InChIInChI=1S/C19H15ClN2O6/c1-24-14-8-12(9-15-17(14)26-7-6-25-15)19(23)27-10-16-21-18(22-28-16)11-2-4-13(20)5-3-11/h2-5,8-9H,6-7,10H2,1H3
InChIKeyTVBNGDYWMYXUBH-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.53
Rot. Bonds5

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

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8782282) has the molecular formula C19H15ClN2O6 and a molecular weight of 402.79 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8782282
Molecular FormulaC19H15ClN2O6
Molecular Weight402.79 g/mol
Exact Mass402.06
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)cc2c1OCCO2
InChIInChI=1S/C19H15ClN2O6/c1-24-14-8-12(9-15-17(14)26-7-6-25-15)19(23)27-10-16-21-18(22-28-16)11-2-4-13(20)5-3-11/h2-5,8-9H,6-7,10H2,1H3
InChIKeyTVBNGDYWMYXUBH-UHFFFAOYSA-N
XLogP3.53
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067203
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethoxybenzoate
CID 8513481
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
1,3-benzoxazol-2-ylmethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067249
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 9459048
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8972210
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylpyrazole-4-carboxylate
CID 40767451
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707553
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066844
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8782282) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)cc2c1OCCO2.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is TVBNGDYWMYXUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6/c1-24-14-8-12(9-15-17(14)26-7-6-25-15)19(23)27-10-16-21-18(22-28-16)11-2-4-13(20)5-3-11/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 402.79 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8782282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).