methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate

C21H21NO2 — CID 57401372

IUPACmethyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H21NO2/c1-15-19(18-12-8-5-9-13-18)20(21(23)24-3)16(2)22(15)14-17-10-6-4-7-11-17/h4-13H,14H2,1-3H3
InChIKeyIMCAVVBMLNWDHV-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.61
Rot. Bonds4

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

methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate (PubChem CID 57401372) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
PubChem CID57401372
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namemethyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H21NO2/c1-15-19(18-12-8-5-9-13-18)20(21(23)24-3)16(2)22(15)14-17-10-6-4-7-11-17/h4-13H,14H2,1-3H3
InChIKeyIMCAVVBMLNWDHV-UHFFFAOYSA-N
XLogP4.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate (CID 57401372) is methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate is COC(=O)c1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C.
What is the InChIKey of methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
The InChIKey is IMCAVVBMLNWDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-15-19(18-12-8-5-9-13-18)20(21(23)24-3)16(2)22(15)14-17-10-6-4-7-11-17/h4-13H,14H2,1-3H3.
What are the key properties of methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 57401372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).