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

C27H26N2O4 — CID 11453527

IUPACethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)ON2CN(c3ccc(OC)cc3)CC12c1ccccc1
InChIInChI=1S/C27H26N2O4/c1-3-32-26(30)24-25(20-10-6-4-7-11-20)33-29-19-28(22-14-16-23(31-2)17-15-22)18-27(24,29)21-12-8-5-9-13-21/h4-17H,3,18-19H2,1-2H3
InChIKeyPQTBIULTWMCALP-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.59
Rot. Bonds6

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

ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate (PubChem CID 11453527) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
PubChem CID11453527
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Nameethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)ON2CN(c3ccc(OC)cc3)CC12c1ccccc1
InChIInChI=1S/C27H26N2O4/c1-3-32-26(30)24-25(20-10-6-4-7-11-20)33-29-19-28(22-14-16-23(31-2)17-15-22)18-27(24,29)21-12-8-5-9-13-21/h4-17H,3,18-19H2,1-2H3
InChIKeyPQTBIULTWMCALP-UHFFFAOYSA-N
XLogP4.59
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl (8R,8aS)-3-(4-methoxyphenyl)-1,8a-diphenyl-4,6,7,8-tetrahydropyrrolo[1,2-d][1,2,4]triazine-8-carboxylate
CID 394279
(7aR)-1,6-bis(4-methoxyphenyl)-7a-phenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazol-2-one
CID 402882
tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate
CID 135066552
Ethyl 1-(4-methoxyphenyl)-2-oxo-4-phenylimidazolidine-4-carboxylate
CID 139260828
Ethyl 3-(4-methoxyphenyl)-1,8a-diphenyl-4,6,7,8-tetrahydropyrrolo[1,2-d][1,2,4]triazine-8-carboxylate
CID 496712
dimethyl 1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 11834985
2-[1-Hydroxy-4-(4-methoxyphenyl)-2,3-dihydropyrazin-2-yl]-3-phenylpropanoic acid
CID 57286126
Methyl 8-[3-(4-methoxyphenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate
CID 70519784
8-[3-(4-Methoxyphenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoic acid
CID 70520619
methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate
CID 118498217
1-Benzyl-3-(4-methoxyphenyl)-5-(2-oxocyclohexyl)-4-phenylimidazolidin-2-one
CID 4271929
Dimethyl 1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 5178176

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate (CID 11453527) is ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)ON2CN(c3ccc(OC)cc3)CC12c1ccccc1.
What is the InChIKey of ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
The InChIKey is PQTBIULTWMCALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-3-32-26(30)24-25(20-10-6-4-7-11-20)33-29-19-28(22-14-16-23(31-2)17-15-22)18-27(24,29)21-12-8-5-9-13-21/h4-17H,3,18-19H2,1-2H3.
What are the key properties of ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate?
ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 11453527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).