methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate

C22H20N2O2 — CID 57390871

IUPACmethyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C22H20N2O2/c1-15-20(19-11-9-17(13-23)10-12-19)21(22(25)26-3)16(2)24(15)14-18-7-5-4-6-8-18/h4-12H,14H2,1-3H3
InChIKeyJUXWNWZQJCZNMT-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.48
Rot. Bonds4

About methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate

methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 57390871) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID57390871
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Namemethyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C22H20N2O2/c1-15-20(19-11-9-17(13-23)10-12-19)21(22(25)26-3)16(2)24(15)14-18-7-5-4-6-8-18/h4-12H,14H2,1-3H3
InChIKeyJUXWNWZQJCZNMT-UHFFFAOYSA-N
XLogP4.48
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 57390871) is methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate is COC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccccc2)c1C.
What is the InChIKey of methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is JUXWNWZQJCZNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-15-20(19-11-9-17(13-23)10-12-19)21(22(25)26-3)16(2)24(15)14-18-7-5-4-6-8-18/h4-12H,14H2,1-3H3.
What are the key properties of methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate?
methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 57390871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).