diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate

C36H36N2O8 — CID 4200750

IUPACdiethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate
SMILESCCOC(=O)C(=C(c1ccccc1)c1ccccc1)C(C(=O)OCC)n1nc(C(=O)OCC)c(C(=O)OCC)c1-c1ccccc1
InChIInChI=1S/C36H36N2O8/c1-5-43-33(39)28(27(24-18-12-9-13-19-24)25-20-14-10-15-21-25)32(36(42)46-8-4)38-31(26-22-16-11-17-23-26)29(34(40)44-6-2)30(37-38)35(41)45-7-3/h9-23,32H,5-8H2,1-4H3
InChIKeyGKWYGZYMKPGMFR-UHFFFAOYSA-N
MW624.69 g/mol
LogP6.07
Rot. Bonds13

About diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate

diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate (PubChem CID 4200750) has the molecular formula C36H36N2O8 and a molecular weight of 624.69 g/mol. Its IUPAC name is diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate
PubChem CID4200750
Molecular FormulaC36H36N2O8
Molecular Weight624.69 g/mol
Exact Mass624.25
IUPAC Namediethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate
SMILESCCOC(=O)C(=C(c1ccccc1)c1ccccc1)C(C(=O)OCC)n1nc(C(=O)OCC)c(C(=O)OCC)c1-c1ccccc1
InChIInChI=1S/C36H36N2O8/c1-5-43-33(39)28(27(24-18-12-9-13-19-24)25-20-14-10-15-21-25)32(36(42)46-8-4)38-31(26-22-16-11-17-23-26)29(34(40)44-6-2)30(37-38)35(41)45-7-3/h9-23,32H,5-8H2,1-4H3
InChIKeyGKWYGZYMKPGMFR-UHFFFAOYSA-N
XLogP6.07
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 171093944
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 3-phenyl-5-propyl-1,2,4-triazine-6-carboxylate
CID 86072474
CID 158970570
CID 158970570
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
diethyl pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 53487001
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate
CID 82202874

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate (CID 4200750) is diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate is CCOC(=O)C(=C(c1ccccc1)c1ccccc1)C(C(=O)OCC)n1nc(C(=O)OCC)c(C(=O)OCC)c1-c1ccccc1.
What is the InChIKey of diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate?
The InChIKey is GKWYGZYMKPGMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O8/c1-5-43-33(39)28(27(24-18-12-9-13-19-24)25-20-14-10-15-21-25)32(36(42)46-8-4)38-31(26-22-16-11-17-23-26)29(34(40)44-6-2)30(37-38)35(41)45-7-3/h9-23,32H,5-8H2,1-4H3.
What are the key properties of diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate?
diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate has a molecular weight of 624.69 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate is sourced from PubChem (CID 4200750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).