dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate

C26H27NO4 — CID 102154790

IUPACdimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate
SMILESC=C(C)C(c1ccccc1)c1c(C(=O)OC)c(C(=O)OC)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H27NO4/c1-17(2)21(20-14-10-7-11-15-20)24-23(26(29)31-5)22(25(28)30-4)18(3)27(24)16-19-12-8-6-9-13-19/h6-15,21H,1,16H2,2-5H3
InChIKeyXGGUFPYENDNXJF-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.13
Rot. Bonds7

About dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate

dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate (PubChem CID 102154790) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate
PubChem CID102154790
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namedimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate
SMILESC=C(C)C(c1ccccc1)c1c(C(=O)OC)c(C(=O)OC)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H27NO4/c1-17(2)21(20-14-10-7-11-15-20)24-23(26(29)31-5)22(25(28)30-4)18(3)27(24)16-19-12-8-6-9-13-19/h6-15,21H,1,16H2,2-5H3
InChIKeyXGGUFPYENDNXJF-UHFFFAOYSA-N
XLogP5.13
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate (CID 102154790) is dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate is C=C(C)C(c1ccccc1)c1c(C(=O)OC)c(C(=O)OC)c(C)n1Cc1ccccc1.
What is the InChIKey of dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate?
The InChIKey is XGGUFPYENDNXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-17(2)21(20-14-10-7-11-15-20)24-23(26(29)31-5)22(25(28)30-4)18(3)27(24)16-19-12-8-6-9-13-19/h6-15,21H,1,16H2,2-5H3.
What are the key properties of dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate?
dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate has a molecular weight of 417.51 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 102154790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).