[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

C24H21N3O7 — CID 46605884

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCc2nc(-c3ccc(C)cc3)no2)cc1OC
InChIInChI=1S/C24H21N3O7/c1-14-6-8-15(9-7-14)22-26-21(34-27-22)13-33-24(29)16-11-19(30-2)20(31-3)12-17(16)25-23(28)18-5-4-10-32-18/h4-12H,13H2,1-3H3,(H,25,28)
InChIKeyAQWRETXYKLDPSE-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.26
Rot. Bonds8

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (PubChem CID 46605884) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
PubChem CID46605884
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCc2nc(-c3ccc(C)cc3)no2)cc1OC
InChIInChI=1S/C24H21N3O7/c1-14-6-8-15(9-7-14)22-26-21(34-27-22)13-33-24(29)16-11-19(30-2)20(31-3)12-17(16)25-23(28)18-5-4-10-32-18/h4-12H,13H2,1-3H3,(H,25,28)
InChIKeyAQWRETXYKLDPSE-UHFFFAOYSA-N
XLogP4.26
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate with MolForge

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319558
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate
CID 46672288
2-hydroxyethyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 24530674
(2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16597412
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 29470170
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 30758901
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 46805830
[2-(carbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534373
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]furan-2-carboxamide
CID 4900186

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (CID 46605884) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2nc(-c3ccc(C)cc3)no2)cc1OC.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is AQWRETXYKLDPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-14-6-8-15(9-7-14)22-26-21(34-27-22)13-33-24(29)16-11-19(30-2)20(31-3)12-17(16)25-23(28)18-5-4-10-32-18/h4-12H,13H2,1-3H3,(H,25,28).
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 463.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 46605884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).