methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate

C26H25NO2 — CID 134850144

IUPACmethyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C(C)(c2ccccc2)C1
InChIInChI=1S/C26H25NO2/c1-26(22-16-10-5-11-17-22)18-23(25(28)29-2)24(21-14-8-4-9-15-21)27(26)19-20-12-6-3-7-13-20/h3-17H,18-19H2,1-2H3
InChIKeyVKKSZYBDCPXDCB-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.39
Rot. Bonds5

About methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate

methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate (PubChem CID 134850144) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate
PubChem CID134850144
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Namemethyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C(C)(c2ccccc2)C1
InChIInChI=1S/C26H25NO2/c1-26(22-16-10-5-11-17-22)18-23(25(28)29-2)24(21-14-8-4-9-15-21)27(26)19-20-12-6-3-7-13-20/h3-17H,18-19H2,1-2H3
InChIKeyVKKSZYBDCPXDCB-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875
methyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508520
Dimethyl 5-fluoro-1-methyl-2,2-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate
CID 11257185
Diethyl 2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate
CID 138975612
diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate
CID 138978054
ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate
CID 139039432
methyl 1-benzyl-2-ethyl-4-phenyl-2H-pyridine-5-carboxylate
CID 53231737
methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
methyl 2-(benzylamino)-6-phenyl-4-[(E)-2-phenylethenyl]cyclohexa-1,3-diene-1-carboxylate
CID 101547417

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate (CID 134850144) is methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate is COC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C(C)(c2ccccc2)C1.
What is the InChIKey of methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate?
The InChIKey is VKKSZYBDCPXDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-26(22-16-10-5-11-17-22)18-23(25(28)29-2)24(21-14-8-4-9-15-21)27(26)19-20-12-6-3-7-13-20/h3-17H,18-19H2,1-2H3.
What are the key properties of methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate?
methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 134850144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).