diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate

C28H31NO6 — CID 101336364

IUPACdiethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
SMILESCCCc1c(C(=O)OCC)c(C(=O)OCC)c(-c2ccccc2)n1-c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C28H31NO6/c1-5-12-22-23(27(31)34-7-3)24(28(32)35-8-4)25(19-13-10-9-11-14-19)29(22)21-17-15-20(16-18-21)26(30)33-6-2/h9-11,13-18H,5-8,12H2,1-4H3
InChIKeyKJKGRZKWAKWJJL-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.63
Rot. Bonds10

About diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate

diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate (PubChem CID 101336364) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
PubChem CID101336364
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Namediethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
SMILESCCCc1c(C(=O)OCC)c(C(=O)OCC)c(-c2ccccc2)n1-c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C28H31NO6/c1-5-12-22-23(27(31)34-7-3)24(28(32)35-8-4)25(19-13-10-9-11-14-19)29(22)21-17-15-20(16-18-21)26(30)33-6-2/h9-11,13-18H,5-8,12H2,1-4H3
InChIKeyKJKGRZKWAKWJJL-UHFFFAOYSA-N
XLogP5.63
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate 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

diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 5-(2-ethoxy-2-oxoethyl)-4-hydroxy-1,2-diphenylpyrrole-3-carboxylate
CID 134158522
ethyl 4-hydroxybenzoate;propylbenzene
CID 174891390
ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
CID 90822104
ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
CID 90839503
ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
CID 90699805
ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate
CID 102185335
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate
CID 136649763
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 6981494

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate (CID 101336364) is diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate is CCCc1c(C(=O)OCC)c(C(=O)OCC)c(-c2ccccc2)n1-c1ccc(C(=O)OCC)cc1.
What is the InChIKey of diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate?
The InChIKey is KJKGRZKWAKWJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-5-12-22-23(27(31)34-7-3)24(28(32)35-8-4)25(19-13-10-9-11-14-19)29(22)21-17-15-20(16-18-21)26(30)33-6-2/h9-11,13-18H,5-8,12H2,1-4H3.
What are the key properties of diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate?
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate has a molecular weight of 477.56 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 101336364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).