dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate

C21H21NO4 — CID 101372480

IUPACdimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C21H21NO4/c1-25-20(23)17-14-22(13-15-9-5-3-6-10-15)19(18(17)21(24)26-2)16-11-7-4-8-12-16/h3-12,14,18-19H,13H2,1-2H3
InChIKeyIKVYSQNATJLDBV-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.09
Rot. Bonds5

About dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate

dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate (PubChem CID 101372480) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate
PubChem CID101372480
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namedimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C21H21NO4/c1-25-20(23)17-14-22(13-15-9-5-3-6-10-15)19(18(17)21(24)26-2)16-11-7-4-8-12-16/h3-12,14,18-19H,13H2,1-2H3
InChIKeyIKVYSQNATJLDBV-UHFFFAOYSA-N
XLogP3.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (3Z,5E,7E)-1-benzhydryl-2H-azocine-6,7-dicarboxylate
CID 5358742
Mls003115460
CID 5358733
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 4-(4-ethylphenyl)-1-(1-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 571073
methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate
CID 23582962
Methyl 2-[[benzyl(1-phenylethyl)amino]-phenylmethyl]prop-2-enoate
CID 74065286
Dimethyl 1-methyl-2,2-diphenyl-2,3-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 101372479
Dimethyl-(2rs,3sr)-2-phenyl-1-phenethyl-2,3-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 101372481
2-O-ethyl 3-O,4-O-dimethyl (2S,5R)-1-benzyl-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101762840

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate (CID 101372480) is dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate is COC(=O)C1=CN(Cc2ccccc2)C(c2ccccc2)C1C(=O)OC.
What is the InChIKey of dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate?
The InChIKey is IKVYSQNATJLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-20(23)17-14-22(13-15-9-5-3-6-10-15)19(18(17)21(24)26-2)16-11-7-4-8-12-16/h3-12,14,18-19H,13H2,1-2H3.
What are the key properties of dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate?
dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-2-phenyl-2,3-dihydropyrrole-3,4-dicarboxylate is sourced from PubChem (CID 101372480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).