bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate

C24H26N2O6 — CID 70454311

IUPACbis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CNCC1Oc1ccccc1)OC1CNCC1Oc1ccccc1
InChIInChI=1S/C24H26N2O6/c27-23(31-21-15-25-13-19(21)29-17-7-3-1-4-8-17)11-12-24(28)32-22-16-26-14-20(22)30-18-9-5-2-6-10-18/h1-12,19-22,25-26H,13-16H2/b12-11+
InChIKeyWCLOIICFYZHKMN-VAWYXSNFSA-N
MW438.48 g/mol
LogP1.47
Rot. Bonds8

About bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate

bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate (PubChem CID 70454311) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate
PubChem CID70454311
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namebis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CNCC1Oc1ccccc1)OC1CNCC1Oc1ccccc1
InChIInChI=1S/C24H26N2O6/c27-23(31-21-15-25-13-19(21)29-17-7-3-1-4-8-17)11-12-24(28)32-22-16-26-14-20(22)30-18-9-5-2-6-10-18/h1-12,19-22,25-26H,13-16H2/b12-11+
InChIKeyWCLOIICFYZHKMN-VAWYXSNFSA-N
XLogP1.47
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate?
The IUPAC name of bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate (CID 70454311) is bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OC1CNCC1Oc1ccccc1)OC1CNCC1Oc1ccccc1.
What is the InChIKey of bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate?
The InChIKey is WCLOIICFYZHKMN-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H26N2O6/c27-23(31-21-15-25-13-19(21)29-17-7-3-1-4-8-17)11-12-24(28)32-22-16-26-14-20(22)30-18-9-5-2-6-10-18/h1-12,19-22,25-26H,13-16H2/b12-11+.
What are the key properties of bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate?
bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate has a molecular weight of 438.48 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 70454311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).