(E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine

C32H37NO6 — CID 22909594

IUPAC(E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine
SMILESCOc1ccc(CCN2CCCC2CC(c2ccccc2)c2ccccc2)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H33NO2.C4H4O4/c1-30-27-16-15-22(20-28(27)31-2)17-19-29-18-9-14-25(29)21-26(23-10-5-3-6-11-23)24-12-7-4-8-13-24;5-3(6)1-2-4(7)8/h3-8,10-13,15-16,20,25-26H,9,14,17-19,21H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyROOOUNSOBUWJLO-WLHGVMLRSA-N
MW531.65 g/mol
LogP5.64
Rot. Bonds11

About (E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine

(E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine (PubChem CID 22909594) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine
PubChem CID22909594
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Name(E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine
SMILESCOc1ccc(CCN2CCCC2CC(c2ccccc2)c2ccccc2)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H33NO2.C4H4O4/c1-30-27-16-15-22(20-28(27)31-2)17-19-29-18-9-14-25(29)21-26(23-10-5-3-6-11-23)24-12-7-4-8-13-24;5-3(6)1-2-4(7)8/h3-8,10-13,15-16,20,25-26H,9,14,17-19,21H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyROOOUNSOBUWJLO-WLHGVMLRSA-N
XLogP5.64
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylethyl)piperidine;hydrobromide
CID 54603548
11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 15481932
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
CID 3077580
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]propan-2-ol
CID 114337924
(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol
CID 71625811
N-benzyl-2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 51728109
(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
CID 11898939
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine (CID 22909594) is (E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine is COc1ccc(CCN2CCCC2CC(c2ccccc2)c2ccccc2)cc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine?
The InChIKey is ROOOUNSOBUWJLO-WLHGVMLRSA-N. The full InChI is InChI=1S/C28H33NO2.C4H4O4/c1-30-27-16-15-22(20-28(27)31-2)17-19-29-18-9-14-25(29)21-26(23-10-5-3-6-11-23)24-12-7-4-8-13-24;5-3(6)1-2-4(7)8/h3-8,10-13,15-16,20,25-26H,9,14,17-19,21H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine?
(E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine has a molecular weight of 531.65 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine is sourced from PubChem (CID 22909594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).