diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate

C30H31NO6 — CID 135063985

IUPACdiethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C30H31NO6/c1-4-36-28(34)30(29(35)37-5-2,31-27(33)24-14-10-7-11-15-24)25(22-18-16-21(3)17-19-22)20-26(32)23-12-8-6-9-13-23/h6-19,25H,4-5,20H2,1-3H3,(H,31,33)
InChIKeyKEZWFKYVXWLNOD-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.65
Rot. Bonds11

About diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate

diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate (PubChem CID 135063985) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate
PubChem CID135063985
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Namediethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C30H31NO6/c1-4-36-28(34)30(29(35)37-5-2,31-27(33)24-14-10-7-11-15-24)25(22-18-16-21(3)17-19-22)20-26(32)23-12-8-6-9-13-23/h6-19,25H,4-5,20H2,1-3H3,(H,31,33)
InChIKeyKEZWFKYVXWLNOD-UHFFFAOYSA-N
XLogP4.65
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate
CID 11025235
N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
CID 53322754
Diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate
CID 10939258
methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate
CID 11046368
Ethyl 2-benzamido-2,5-diphenylpentanoate
CID 58591913
2-Acetylamino-2-(2-biphenyl-4-yl-2-oxo-ethyl)-malonic acid diethyl ester
CID 69428762
ethyl (2S)-2-benzamido-2-benzyl-3-hydroxypropanoate
CID 153901882
Methyl 1-benzamido-2-(3-fluorobenzoyl)cyclopropane-1-carboxylate
CID 53979312
Diethyl acetamido[2-(4-fluorobenzoyl)-ethyl]malonate
CID 69596756
3-Biphenyl-4-yl-3-oxo-2-(4-trifluoromethylbenzoylamino)propionic acid methyl ester
CID 69754588
1-Fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate
CID 90374721
Ethyl 1-benzamido-2-phenylcyclopropane-1-carboxylate
CID 144088955

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate?
The IUPAC name of diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate (CID 135063985) is diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate?
The canonical SMILES for diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate is CCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate?
The InChIKey is KEZWFKYVXWLNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-4-36-28(34)30(29(35)37-5-2,31-27(33)24-14-10-7-11-15-24)25(22-18-16-21(3)17-19-22)20-26(32)23-12-8-6-9-13-23/h6-19,25H,4-5,20H2,1-3H3,(H,31,33).
What are the key properties of diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate?
diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate has a molecular weight of 501.58 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate is sourced from PubChem (CID 135063985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).