dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate

C35H31NO4 — CID 56651152

IUPACdimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)N(C)C1(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C35H31NO4/c1-36-32(29(26-18-10-5-11-19-26)27-20-12-6-13-21-27)30(28-22-14-7-15-23-28)31(33(37)39-2)35(36,34(38)40-3)24-25-16-8-4-9-17-25/h4-23H,24H2,1-3H3
InChIKeyJEGXMGXHYHBPGU-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.17
Rot. Bonds7

About dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate

dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate (PubChem CID 56651152) has the molecular formula C35H31NO4 and a molecular weight of 529.64 g/mol. Its IUPAC name is dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
PubChem CID56651152
Molecular FormulaC35H31NO4
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Namedimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)N(C)C1(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C35H31NO4/c1-36-32(29(26-18-10-5-11-19-26)27-20-12-6-13-21-27)30(28-22-14-7-15-23-28)31(33(37)39-2)35(36,34(38)40-3)24-25-16-8-4-9-17-25/h4-23H,24H2,1-3H3
InChIKeyJEGXMGXHYHBPGU-UHFFFAOYSA-N
XLogP6.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-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

dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650474
dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650812
dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
CID 56650814
Diethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
CID 56651153
dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 56651154
Diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate
CID 56654586
2-O-ethyl 3-O,4-O-dimethyl (2S,5R)-1-benzyl-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101762840
diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
CID 139092038
dimethyl (2R,3R)-3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 139092039
tetramethyl 1-(1-methyl-2,3,6-triphenylpiperidin-4-yl)-2-phenyl-2H-pyridine-3,4,5,6-tetracarboxylate
CID 15048130
Dimethyl 6,7,8,9-tetraphenyl-1,2-diazaspiro[4.4]nona-1,3,6,8-tetraene-3,4-dicarboxylate
CID 21721544
trimethyl (2S,5S)-1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-diphenyl-2H-pyrrole-3,4,5-tricarboxylate
CID 21761845

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate (CID 56651152) is dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate is COC(=O)C1=C(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)N(C)C1(Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate?
The InChIKey is JEGXMGXHYHBPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO4/c1-36-32(29(26-18-10-5-11-19-26)27-20-12-6-13-21-27)30(28-22-14-7-15-23-28)31(33(37)39-2)35(36,34(38)40-3)24-25-16-8-4-9-17-25/h4-23H,24H2,1-3H3.
What are the key properties of dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate?
dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate has a molecular weight of 529.64 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate is sourced from PubChem (CID 56651152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).