methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate

C21H20N2O3 — CID 135746766

IUPACmethyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate
SMILESCOC(=O)C1=C(OC)/C(=C/c2ccccc2)N/C1=N\Cc1ccccc1
InChIInChI=1S/C21H20N2O3/c1-25-19-17(13-15-9-5-3-6-10-15)23-20(18(19)21(24)26-2)22-14-16-11-7-4-8-12-16/h3-13H,14H2,1-2H3,(H,22,23)/b17-13-
InChIKeyVQJHIBPMNHLFKN-LGMDPLHJSA-N
MW348.40 g/mol
LogP3.30
Rot. Bonds5

About methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate

methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate (PubChem CID 135746766) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate
PubChem CID135746766
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate
SMILESCOC(=O)C1=C(OC)/C(=C/c2ccccc2)N/C1=N\Cc1ccccc1
InChIInChI=1S/C21H20N2O3/c1-25-19-17(13-15-9-5-3-6-10-15)23-20(18(19)21(24)26-2)22-14-16-11-7-4-8-12-16/h3-13H,14H2,1-2H3,(H,22,23)/b17-13-
InChIKeyVQJHIBPMNHLFKN-LGMDPLHJSA-N
XLogP3.30
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate 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 methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate?
The IUPAC name of methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate (CID 135746766) is methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate.
What is the SMILES notation for methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate?
The canonical SMILES for methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate is COC(=O)C1=C(OC)/C(=C/c2ccccc2)N/C1=N\Cc1ccccc1.
What is the InChIKey of methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate?
The InChIKey is VQJHIBPMNHLFKN-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-25-19-17(13-15-9-5-3-6-10-15)23-20(18(19)21(24)26-2)22-14-16-11-7-4-8-12-16/h3-13H,14H2,1-2H3,(H,22,23)/b17-13-.
What are the key properties of methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate?
methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate is sourced from PubChem (CID 135746766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).