diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate

C35H34INO7 — CID 134943137

IUPACdiethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(c1ccccc1)C(C(=O)c1ccccc1)I(O)c1ccccc1
InChIInChI=1S/C35H34INO7/c1-3-43-33(40)35(34(41)44-4-2,37-32(39)27-21-13-7-14-22-27)29(25-17-9-5-10-18-25)30(31(38)26-19-11-6-12-20-26)36(42)28-23-15-8-16-24-28/h5-24,29-30,42H,3-4H2,1-2H3,(H,37,39)
InChIKeyFSPGNPJEGDRQAC-UHFFFAOYSA-N
MW707.56 g/mol
LogP5.60
Rot. Bonds13

About diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate

diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate (PubChem CID 134943137) has the molecular formula C35H34INO7 and a molecular weight of 707.56 g/mol. Its IUPAC name is diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate
PubChem CID134943137
Molecular FormulaC35H34INO7
Molecular Weight707.56 g/mol
Exact Mass707.14
IUPAC Namediethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(c1ccccc1)C(C(=O)c1ccccc1)I(O)c1ccccc1
InChIInChI=1S/C35H34INO7/c1-3-43-33(40)35(34(41)44-4-2,37-32(39)27-21-13-7-14-22-27)29(25-17-9-5-10-18-25)30(31(38)26-19-11-6-12-20-26)36(42)28-23-15-8-16-24-28/h5-24,29-30,42H,3-4H2,1-2H3,(H,37,39)
InChIKeyFSPGNPJEGDRQAC-UHFFFAOYSA-N
XLogP5.60
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.56
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate
CID 10255321
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate
CID 10481901
Diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 46845580
Methyl-2-benzamido-2-benzoylpropionate
CID 129687885
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-benzamido-2-methyl-3-phenylpropanoate
CID 134918621
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-benzamido-2-methyl-5-phenylpent-4-enoate
CID 134918649
Diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate
CID 134943134
Diethyl 2-[benzoyl-[hydroxy(phenyl)-lambda3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate
CID 134943135
Diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063985
Diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063987
Diethyl 2-benzamido-2-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063988
Diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063989

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate?
The IUPAC name of diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate (CID 134943137) is diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate?
The canonical SMILES for diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate is CCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(c1ccccc1)C(C(=O)c1ccccc1)I(O)c1ccccc1.
What is the InChIKey of diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate?
The InChIKey is FSPGNPJEGDRQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34INO7/c1-3-43-33(40)35(34(41)44-4-2,37-32(39)27-21-13-7-14-22-27)29(25-17-9-5-10-18-25)30(31(38)26-19-11-6-12-20-26)36(42)28-23-15-8-16-24-28/h5-24,29-30,42H,3-4H2,1-2H3,(H,37,39).
What are the key properties of diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate?
diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate has a molecular weight of 707.56 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-λ3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate is sourced from PubChem (CID 134943137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).