(Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine

C23H27NO7 — CID 6445131

IUPAC(Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine
SMILESCOc1ccccc1OC1CCN(CCOc2ccccc2)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23NO3.C4H4O4/c1-21-18-9-5-6-10-19(18)23-17-11-12-20(15-17)13-14-22-16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-10,17H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIYDVHTALBLWJBG-BTJKTKAUSA-N
MW429.47 g/mol
LogP2.94
Rot. Bonds9

About (Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine

(Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine (PubChem CID 6445131) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine
PubChem CID6445131
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name(Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine
SMILESCOc1ccccc1OC1CCN(CCOc2ccccc2)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23NO3.C4H4O4/c1-21-18-9-5-6-10-19(18)23-17-11-12-20(15-17)13-14-22-16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-10,17H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIYDVHTALBLWJBG-BTJKTKAUSA-N
XLogP2.94
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine?
The IUPAC name of (Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine (CID 6445131) is (Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine is COc1ccccc1OC1CCN(CCOc2ccccc2)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine?
The InChIKey is IYDVHTALBLWJBG-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H23NO3.C4H4O4/c1-21-18-9-5-6-10-19(18)23-17-11-12-20(15-17)13-14-22-16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-10,17H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine?
(Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine has a molecular weight of 429.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(2-methoxyphenoxy)-1-(2-phenoxyethyl)pyrrolidine is sourced from PubChem (CID 6445131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).