methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate

C26H24N2O3 — CID 11750270

IUPACmethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)ON2CN(c3ccc(C)cc3)CC12c1ccccc1
InChIInChI=1S/C26H24N2O3/c1-19-13-15-22(16-14-19)27-17-26(21-11-7-4-8-12-21)23(25(29)30-2)24(31-28(26)18-27)20-9-5-3-6-10-20/h3-16H,17-18H2,1-2H3
InChIKeyMJGRDDYINTZJJT-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.50
Rot. Bonds4

About methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate

methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate (PubChem CID 11750270) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
PubChem CID11750270
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Namemethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)ON2CN(c3ccc(C)cc3)CC12c1ccccc1
InChIInChI=1S/C26H24N2O3/c1-19-13-15-22(16-14-19)27-17-26(21-11-7-4-8-12-21)23(25(29)30-2)24(31-28(26)18-27)20-9-5-3-6-10-20/h3-16H,17-18H2,1-2H3
InChIKeyMJGRDDYINTZJJT-UHFFFAOYSA-N
XLogP4.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate (CID 11750270) is methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate is COC(=O)C1=C(c2ccccc2)ON2CN(c3ccc(C)cc3)CC12c1ccccc1.
What is the InChIKey of methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
The InChIKey is MJGRDDYINTZJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-19-13-15-22(16-14-19)27-17-26(21-11-7-4-8-12-21)23(25(29)30-2)24(31-28(26)18-27)20-9-5-3-6-10-20/h3-16H,17-18H2,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 11750270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).