but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine

C25H30ClNO5 — CID 53394933

IUPACbut-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
SMILESCN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPMGQWSIVQFOFOQ-UHFFFAOYSA-N
MW459.97 g/mol
LogP4.82
Rot. Bonds8

About but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine

but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine (PubChem CID 53394933) has the molecular formula C25H30ClNO5 and a molecular weight of 459.97 g/mol. Its IUPAC name is but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
PubChem CID53394933
Molecular FormulaC25H30ClNO5
Molecular Weight459.97 g/mol
Exact Mass459.18
IUPAC Namebut-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
SMILESCN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPMGQWSIVQFOFOQ-UHFFFAOYSA-N
XLogP4.82
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,1-diphenylethoxy)ethyl]-1-methylpyrrolidine
CID 69304203
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-2-deuterio-1-methylpyrrolidine
CID 91433359
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidin-1-ium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 6426695
2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine
CID 87619465
2-(1-methylpyrrolidin-2-yl)ethyl 2,2-diphenylpropanoate
CID 45267220
2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium
CID 38988829
(2R)-2-[2-[2-(4-chlorophenoxy)phenoxy]ethyl]-1-methylpyrrolidine
CID 124942694
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 66629517
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
4-chloro-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide
CID 20560119

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine?
The IUPAC name of but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine (CID 53394933) is but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine.
What is the SMILES notation for but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine?
The canonical SMILES for but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine is CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine?
The InChIKey is PMGQWSIVQFOFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine?
but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine has a molecular weight of 459.97 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine is sourced from PubChem (CID 53394933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).