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

C35H34INO7 — CID 134943135

IUPACdiethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(CC(=O)c1ccccc1)c1ccccc1)N(C(=O)c1ccccc1)I(O)c1ccccc1
InChIInChI=1S/C35H34INO7/c1-3-43-33(40)35(34(41)44-4-2,30(26-17-9-5-10-18-26)25-31(38)27-19-11-6-12-20-27)37(32(39)28-21-13-7-14-22-28)36(42)29-23-15-8-16-24-29/h5-24,30,42H,3-4,25H2,1-2H3
InChIKeyPMGFIWPVXHIDAJ-UHFFFAOYSA-N
MW707.56 g/mol
LogP6.25
Rot. Bonds13

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

diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate (PubChem CID 134943135) has the molecular formula C35H34INO7 and a molecular weight of 707.56 g/mol. Its IUPAC name is diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate
PubChem CID134943135
Molecular FormulaC35H34INO7
Molecular Weight707.56 g/mol
Exact Mass707.14
IUPAC Namediethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(CC(=O)c1ccccc1)c1ccccc1)N(C(=O)c1ccccc1)I(O)c1ccccc1
InChIInChI=1S/C35H34INO7/c1-3-43-33(40)35(34(41)44-4-2,30(26-17-9-5-10-18-26)25-31(38)27-19-11-6-12-20-27)37(32(39)28-21-13-7-14-22-28)36(42)29-23-15-8-16-24-29/h5-24,30,42H,3-4,25H2,1-2H3
InChIKeyPMGFIWPVXHIDAJ-UHFFFAOYSA-N
XLogP6.25
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.56
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid
CID 91387024
diethyl 2-benzamido-2-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063988
4,4-bis(methylselanyl)-1,3-diphenylpentan-1-one
CID 13053440
4-hydroxy-1,3,4,4-tetraphenylbutan-1-one
CID 91703942
(3R)-3-ethoxy-3-hydroxy-1-phenylpropan-1-one
CID 68510519
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile
CID 7728242
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
CID 168863829
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
3-amino-3-ethoxycarbonyl-2-methyl-5-oxo-5-phenylpentanoic acid
CID 70358131

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate?
The IUPAC name of diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate (CID 134943135) is diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate?
The canonical SMILES for diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate is CCOC(=O)C(C(=O)OCC)(C(CC(=O)c1ccccc1)c1ccccc1)N(C(=O)c1ccccc1)I(O)c1ccccc1.
What is the InChIKey of diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate?
The InChIKey is PMGFIWPVXHIDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34INO7/c1-3-43-33(40)35(34(41)44-4-2,30(26-17-9-5-10-18-26)25-31(38)27-19-11-6-12-20-27)37(32(39)28-21-13-7-14-22-28)36(42)29-23-15-8-16-24-29/h5-24,30,42H,3-4,25H2,1-2H3.
What are the key properties of diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate?
diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate has a molecular weight of 707.56 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate is sourced from PubChem (CID 134943135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).