diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate

C37H35NO4 — CID 139092038

IUPACdiethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)N(C)[C@]1(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C37H35NO4/c1-4-41-35(39)33-32(30-24-16-9-17-25-30)34(31(28-20-12-7-13-21-28)29-22-14-8-15-23-29)38(3)37(33,36(40)42-5-2)26-27-18-10-6-11-19-27/h6-25H,4-5,26H2,1-3H3/t37-/m0/s1
InChIKeyLMQBKYXTKMXAJL-QNGWXLTQSA-N
MW557.69 g/mol
LogP6.95
Rot. Bonds9

About diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate

diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate (PubChem CID 139092038) has the molecular formula C37H35NO4 and a molecular weight of 557.69 g/mol. Its IUPAC name is diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
PubChem CID139092038
Molecular FormulaC37H35NO4
Molecular Weight557.69 g/mol
Exact Mass557.26
IUPAC Namediethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)N(C)[C@]1(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C37H35NO4/c1-4-41-35(39)33-32(30-24-16-9-17-25-30)34(31(28-20-12-7-13-21-28)29-22-14-8-15-23-29)38(3)37(33,36(40)42-5-2)26-27-18-10-6-11-19-27/h6-25H,4-5,26H2,1-3H3/t37-/m0/s1
InChIKeyLMQBKYXTKMXAJL-QNGWXLTQSA-N
XLogP6.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate?
The IUPAC name of diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate (CID 139092038) is diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)N(C)[C@]1(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate?
The InChIKey is LMQBKYXTKMXAJL-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H35NO4/c1-4-41-35(39)33-32(30-24-16-9-17-25-30)34(31(28-20-12-7-13-21-28)29-22-14-8-15-23-29)38(3)37(33,36(40)42-5-2)26-27-18-10-6-11-19-27/h6-25H,4-5,26H2,1-3H3/t37-/m0/s1.
What are the key properties of diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate?
diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate has a molecular weight of 557.69 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate is sourced from PubChem (CID 139092038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).