(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile

C26H32N2O4 — CID 166480800

IUPAC(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
SMILESCC1CCCN1c1c(/C=C(\C#N)C(=O)CCCOCCOCCO)ccc2ccccc12
InChIInChI=1S/C26H32N2O4/c1-20-6-4-12-28(20)26-22(11-10-21-7-2-3-8-24(21)26)18-23(19-27)25(30)9-5-14-31-16-17-32-15-13-29/h2-3,7-8,10-11,18,20,29H,4-6,9,12-17H2,1H3/b23-18+
InChIKeyAEOOEVBPNMPELG-PTGBLXJZSA-N
MW436.55 g/mol
LogP4.11
Rot. Bonds12

About (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile

(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile (PubChem CID 166480800) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile.

Molecular Properties

Compound Name(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
PubChem CID166480800
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
SMILESCC1CCCN1c1c(/C=C(\C#N)C(=O)CCCOCCOCCO)ccc2ccccc12
InChIInChI=1S/C26H32N2O4/c1-20-6-4-12-28(20)26-22(11-10-21-7-2-3-8-24(21)26)18-23(19-27)25(30)9-5-14-31-16-17-32-15-13-29/h2-3,7-8,10-11,18,20,29H,4-6,9,12-17H2,1H3/b23-18+
InChIKeyAEOOEVBPNMPELG-PTGBLXJZSA-N
XLogP4.11
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile?
The IUPAC name of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile (CID 166480800) is (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile.
What is the SMILES notation for (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile?
The canonical SMILES for (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile is CC1CCCN1c1c(/C=C(\C#N)C(=O)CCCOCCOCCO)ccc2ccccc12.
What is the InChIKey of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile?
The InChIKey is AEOOEVBPNMPELG-PTGBLXJZSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-20-6-4-12-28(20)26-22(11-10-21-7-2-3-8-24(21)26)18-23(19-27)25(30)9-5-14-31-16-17-32-15-13-29/h2-3,7-8,10-11,18,20,29H,4-6,9,12-17H2,1H3/b23-18+.
What are the key properties of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile?
(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile has a molecular weight of 436.55 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile is sourced from PubChem (CID 166480800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).