(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine

C24H29NO8 — CID 6445130

IUPAC(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine
SMILESCOc1ccccc1OCCN1CCC(Oc2ccccc2OC)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H25NO4.C4H4O4/c1-22-17-7-3-5-9-19(17)24-14-13-21-12-11-16(15-21)25-20-10-6-4-8-18(20)23-2;5-3(6)1-2-4(7)8/h3-10,16H,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLHGCJEAEHXWRPV-WLHGVMLRSA-N
MW459.50 g/mol
LogP2.95
Rot. Bonds10

About (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine

(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine (PubChem CID 6445130) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine
PubChem CID6445130
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine
SMILESCOc1ccccc1OCCN1CCC(Oc2ccccc2OC)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H25NO4.C4H4O4/c1-22-17-7-3-5-9-19(17)24-14-13-21-12-11-16(15-21)25-20-10-6-4-8-18(20)23-2;5-3(6)1-2-4(7)8/h3-10,16H,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLHGCJEAEHXWRPV-WLHGVMLRSA-N
XLogP2.95
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine?
The IUPAC name of (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine (CID 6445130) is (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine?
The canonical SMILES for (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine is COc1ccccc1OCCN1CCC(Oc2ccccc2OC)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine?
The InChIKey is LHGCJEAEHXWRPV-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H25NO4.C4H4O4/c1-22-17-7-3-5-9-19(17)24-14-13-21-12-11-16(15-21)25-20-10-6-4-8-18(20)23-2;5-3(6)1-2-4(7)8/h3-10,16H,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine?
(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine has a molecular weight of 459.50 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 6445130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).