dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate

C37H35NO4 — CID 56651154

IUPACdimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C=C(c2ccccc2)c2ccccc2)(c2ccccc2)C(c2ccccc2)N1C(C)C
InChIInChI=1S/C37H35NO4/c1-26(2)38-33(36(40)42-4)32(35(39)41-3)37(30-23-15-8-16-24-30,34(38)29-21-13-7-14-22-29)25-31(27-17-9-5-10-18-27)28-19-11-6-12-20-28/h5-26,34H,1-4H3
InChIKeyUYIRKRNXYQJIPO-UHFFFAOYSA-N
MW557.69 g/mol
LogP7.12
Rot. Bonds8

About dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate

dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate (PubChem CID 56651154) has the molecular formula C37H35NO4 and a molecular weight of 557.69 g/mol. Its IUPAC name is dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
PubChem CID56651154
Molecular FormulaC37H35NO4
Molecular Weight557.69 g/mol
Exact Mass557.26
IUPAC Namedimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C=C(c2ccccc2)c2ccccc2)(c2ccccc2)C(c2ccccc2)N1C(C)C
InChIInChI=1S/C37H35NO4/c1-26(2)38-33(36(40)42-4)32(35(39)41-3)37(30-23-15-8-16-24-30,34(38)29-21-13-7-14-22-29)25-31(27-17-9-5-10-18-27)28-19-11-6-12-20-28/h5-26,34H,1-4H3
InChIKeyUYIRKRNXYQJIPO-UHFFFAOYSA-N
XLogP7.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate (CID 56651154) is dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C=C(c2ccccc2)c2ccccc2)(c2ccccc2)C(c2ccccc2)N1C(C)C.
What is the InChIKey of dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate?
The InChIKey is UYIRKRNXYQJIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO4/c1-26(2)38-33(36(40)42-4)32(35(39)41-3)37(30-23-15-8-16-24-30,34(38)29-21-13-7-14-22-29)25-31(27-17-9-5-10-18-27)28-19-11-6-12-20-28/h5-26,34H,1-4H3.
What are the key properties of dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate?
dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate has a molecular weight of 557.69 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate is sourced from PubChem (CID 56651154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).