3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid

C22H23NO4 — CID 13288031

IUPAC3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid
SMILESCN1CC=C(c2ccccc2Cc2ccccc2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H19N.C4H4O4/c1-19-12-11-17(14-19)18-10-6-5-9-16(18)13-15-7-3-2-4-8-15;5-3(6)1-2-4(7)8/h2-11H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQISVZMMDUBGDDE-WLHGVMLRSA-N
MW365.43 g/mol
LogP3.32
Rot. Bonds5

About 3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid

3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid (PubChem CID 13288031) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid
PubChem CID13288031
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid
SMILESCN1CC=C(c2ccccc2Cc2ccccc2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H19N.C4H4O4/c1-19-12-11-17(14-19)18-10-6-5-9-16(18)13-15-7-3-2-4-8-15;5-3(6)1-2-4(7)8/h2-11H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQISVZMMDUBGDDE-WLHGVMLRSA-N
XLogP3.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid?
The IUPAC name of 3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid (CID 13288031) is 3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid?
The canonical SMILES for 3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid is CN1CC=C(c2ccccc2Cc2ccccc2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid?
The InChIKey is QISVZMMDUBGDDE-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H19N.C4H4O4/c1-19-12-11-17(14-19)18-10-6-5-9-16(18)13-15-7-3-2-4-8-15;5-3(6)1-2-4(7)8/h2-11H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid?
3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid has a molecular weight of 365.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylphenyl)-1-methyl-2,5-dihydropyrrole;(E)-but-2-enedioic acid is sourced from PubChem (CID 13288031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).