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

C22H17N3O5 — CID 8909683

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate
SMILESCc1ccccc1-c1noc(COC(=O)c2ccc(NC(=O)c3ccco3)cc2)n1
InChIInChI=1S/C22H17N3O5/c1-14-5-2-3-6-17(14)20-24-19(30-25-20)13-29-22(27)15-8-10-16(11-9-15)23-21(26)18-7-4-12-28-18/h2-12H,13H2,1H3,(H,23,26)
InChIKeyDKFPPBCOZULPMW-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.25
Rot. Bonds6

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

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate (PubChem CID 8909683) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate
PubChem CID8909683
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate
SMILESCc1ccccc1-c1noc(COC(=O)c2ccc(NC(=O)c3ccco3)cc2)n1
InChIInChI=1S/C22H17N3O5/c1-14-5-2-3-6-17(14)20-24-19(30-25-20)13-29-22(27)15-8-10-16(11-9-15)23-21(26)18-7-4-12-28-18/h2-12H,13H2,1H3,(H,23,26)
InChIKeyDKFPPBCOZULPMW-UHFFFAOYSA-N
XLogP4.25
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319558
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8533566
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate
CID 46672288
(4,5-dimethoxy-2-methylphenyl)methyl 4-(furan-2-carbonylamino)benzoate
CID 7734391
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 29470170
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595642
N-[4-[(2-methylphenyl)methylcarbamoyl]phenyl]furan-2-carboxamide
CID 9184242
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 8909247
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550082
methyl 5-[[4-(furan-2-carbonylamino)benzoyl]oxymethyl]furan-2-carboxylate
CID 7734308
[2-(methylamino)-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 8909209
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(furan-2-carbonylamino)benzoate
CID 8909155

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate (CID 8909683) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate is Cc1ccccc1-c1noc(COC(=O)c2ccc(NC(=O)c3ccco3)cc2)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate?
The InChIKey is DKFPPBCOZULPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-14-5-2-3-6-17(14)20-24-19(30-25-20)13-29-22(27)15-8-10-16(11-9-15)23-21(26)18-7-4-12-28-18/h2-12H,13H2,1H3,(H,23,26).
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate has a molecular weight of 403.39 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 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 4-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 8909683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).