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

C29H28ClNO6 — CID 46845580

IUPACdiethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClNO6/c1-3-36-27(34)29(28(35)37-4-2,31-26(33)22-13-9-6-10-14-22)24(20-15-17-23(30)18-16-20)19-25(32)21-11-7-5-8-12-21/h5-18,24H,3-4,19H2,1-2H3,(H,31,33)
InChIKeyXCOMULTTYRRPEW-UHFFFAOYSA-N
MW522.00 g/mol
LogP4.99
Rot. Bonds11

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

diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate (PubChem CID 46845580) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
PubChem CID46845580
Molecular FormulaC29H28ClNO6
Molecular Weight522.00 g/mol
Exact Mass521.16
IUPAC Namediethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClNO6/c1-3-36-27(34)29(28(35)37-4-2,31-26(33)22-13-9-6-10-14-22)24(20-15-17-23(30)18-16-20)19-25(32)21-11-7-5-8-12-21/h5-18,24H,3-4,19H2,1-2H3,(H,31,33)
InChIKeyXCOMULTTYRRPEW-UHFFFAOYSA-N
XLogP4.99
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
CID 53321434
N-[4-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide
CID 53324046
diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate
CID 46845581
ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate
CID 52915218
diethyl (3R,4S)-1,4-dibenzoyl-3-(3-chlorophenyl)azetidine-2,2-dicarboxylate
CID 101515487
diethyl (3R,4S)-1,4-dibenzoyl-3-(2-chlorophenyl)azetidine-2,2-dicarboxylate
CID 101515488
Diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate
CID 134943134
Diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-lambda3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate
CID 134943137
methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate
CID 134947201
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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The IUPAC name of diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate (CID 46845580) is diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The canonical SMILES for diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate is CCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The InChIKey is XCOMULTTYRRPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-3-36-27(34)29(28(35)37-4-2,31-26(33)22-13-9-6-10-14-22)24(20-15-17-23(30)18-16-20)19-25(32)21-11-7-5-8-12-21/h5-18,24H,3-4,19H2,1-2H3,(H,31,33).
What are the key properties of diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate has a molecular weight of 522.00 g/mol, XLogP of 4.99, 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-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate is sourced from PubChem (CID 46845580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).