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

C27H26N2O3 — CID 11384787

IUPACethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)ON2CN(c3ccc(C)cc3)CC12c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-3-31-26(30)24-25(21-10-6-4-7-11-21)32-29-19-28(23-16-14-20(2)15-17-23)18-27(24,29)22-12-8-5-9-13-22/h4-17H,3,18-19H2,1-2H3
InChIKeyKWTSXXCAHSTNET-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.89
Rot. Bonds5

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

ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate (PubChem CID 11384787) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
PubChem CID11384787
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Nameethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)ON2CN(c3ccc(C)cc3)CC12c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-3-31-26(30)24-25(21-10-6-4-7-11-21)32-29-19-28(23-16-14-20(2)15-17-23)18-27(24,29)22-12-8-5-9-13-22/h4-17H,3,18-19H2,1-2H3
InChIKeyKWTSXXCAHSTNET-UHFFFAOYSA-N
XLogP4.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.89
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 ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate (CID 11384787) is ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)ON2CN(c3ccc(C)cc3)CC12c1ccccc1.
What is the InChIKey of ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
The InChIKey is KWTSXXCAHSTNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-3-31-26(30)24-25(21-10-6-4-7-11-21)32-29-19-28(23-16-14-20(2)15-17-23)18-27(24,29)22-12-8-5-9-13-22/h4-17H,3,18-19H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 11384787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).