2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate

C29H28N2O6 — CID 11249065

IUPAC2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)CN(c3ccc(OC)cc3)[C@H](c3ccccc3)N2O1
InChIInChI=1S/C29H28N2O6/c1-4-36-28(33)25-24(27(32)35-3)29(21-13-9-6-10-14-21)19-30(22-15-17-23(34-2)18-16-22)26(31(29)37-25)20-11-7-5-8-12-20/h5-18,26H,4,19H2,1-3H3/t26-,29-/m0/s1
InChIKeyVITKGTANLPDNDM-WNJJXGMVSA-N
MW500.55 g/mol
LogP4.35
Rot. Bonds7

About 2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate

2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate (PubChem CID 11249065) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate
PubChem CID11249065
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)CN(c3ccc(OC)cc3)[C@H](c3ccccc3)N2O1
InChIInChI=1S/C29H28N2O6/c1-4-36-28(33)25-24(27(32)35-3)29(21-13-9-6-10-14-21)19-30(22-15-17-23(34-2)18-16-22)26(31(29)37-25)20-11-7-5-8-12-20/h5-18,26H,4,19H2,1-3H3/t26-,29-/m0/s1
InChIKeyVITKGTANLPDNDM-WNJJXGMVSA-N
XLogP4.35
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-methoxyphenyl)-3-(4-phenylphenyl)-1,2-oxazolidine-4-carboxylate
CID 10905525
Phenyl 2-(4-methoxyphenyl)-3-(4-phenylphenyl)-1,2-oxazolidine-5-carboxylate
CID 11080886
Ethyl 2-(4-methoxyphenyl)-3-(4-phenylphenyl)-1,2-oxazolidine-5-carboxylate
CID 11090727
Dimethyl 5-(4-methoxyphenyl)-3a,6-diphenyl-3a,4,5,6-tetrahydroimidazo[1,5-b]isoxazole-2,3-dicarboxylate
CID 11167667
Methyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
CID 11270306
ethyl 5-(4-methoxyphenyl)-4-oxo-2,3a-diphenyl-6H-imidazo[1,5-b][1,2]oxazole-3-carboxylate
CID 11294021
Ethyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
CID 11384787
Ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
CID 11453527
Methyl 2-(4-methoxyphenyl)-3-(4-phenylphenyl)-1,2-oxazolidine-5-carboxylate
CID 11731858
Methyl 5-(4-methylphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
CID 11750270
methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
CID 11843464
Dimethyl 5-(4-methylphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate
CID 12103773

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate?
The IUPAC name of 2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate (CID 11249065) is 2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate?
The canonical SMILES for 2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)CN(c3ccc(OC)cc3)[C@H](c3ccccc3)N2O1.
What is the InChIKey of 2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate?
The InChIKey is VITKGTANLPDNDM-WNJJXGMVSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-4-36-28(33)25-24(27(32)35-3)29(21-13-9-6-10-14-21)19-30(22-15-17-23(34-2)18-16-22)26(31(29)37-25)20-11-7-5-8-12-20/h5-18,26H,4,19H2,1-3H3/t26-,29-/m0/s1.
What are the key properties of 2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate?
2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate has a molecular weight of 500.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate is sourced from PubChem (CID 11249065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).