dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate

C21H21NO4 — CID 101372479

IUPACdimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=CN(C)C(c2ccccc2)(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C21H21NO4/c1-22-14-17(19(23)25-2)18(20(24)26-3)21(22,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,18H,1-3H3
InChIKeyXPXJPPYPZACSHP-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.72
Rot. Bonds4

About dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate

dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate (PubChem CID 101372479) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate
PubChem CID101372479
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namedimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=CN(C)C(c2ccccc2)(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C21H21NO4/c1-22-14-17(19(23)25-2)18(20(24)26-3)21(22,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,18H,1-3H3
InChIKeyXPXJPPYPZACSHP-UHFFFAOYSA-N
XLogP2.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
methyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508520
methyl 1-cyclohexyl-4,6-dioxo-10b-phenyl-3aH-[2]benzoxepino[5,4-b]pyrrole-3-carboxylate
CID 394467
Dimethyl 5-fluoro-1-methyl-2,2-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate
CID 11257185
methyl 1-benzyl-2-ethyl-4-phenyl-2H-pyridine-5-carboxylate
CID 53231737
methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
Dimethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3967877
Dimethyl 4-(4-ethylphenyl)-1-(1-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 571073
(2Rs,3rs)-dimethyl 1-benzyl-2-phenyl-2,3-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 101372480
Dimethyl-(2rs,3sr)-2-phenyl-1-phenethyl-2,3-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 101372481
Methyl 3,3-diphenyl-3h-pyrazole-4-carboxylate
CID 129753222
methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate
CID 134850144

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate (CID 101372479) is dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate is COC(=O)C1=CN(C)C(c2ccccc2)(c2ccccc2)C1C(=O)OC.
What is the InChIKey of dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate?
The InChIKey is XPXJPPYPZACSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-14-17(19(23)25-2)18(20(24)26-3)21(22,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,18H,1-3H3.
What are the key properties of dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate?
dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 101372479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).