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

C26H32N2O4 — CID 166480605

IUPAC(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
SMILESCC1CCCN1c1ccc2cc(/C=C(\C#N)C(=O)CCCOCCOCCO)ccc2c1
InChIInChI=1S/C26H32N2O4/c1-20-4-2-10-28(20)25-9-8-22-16-21(6-7-23(22)18-25)17-24(19-27)26(30)5-3-12-31-14-15-32-13-11-29/h6-9,16-18,20,29H,2-5,10-15H2,1H3/b24-17+
InChIKeyCAWSWQBVNUEUAL-JJIBRWJFSA-N
MW436.55 g/mol
LogP4.11
Rot. Bonds12

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

(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile (PubChem CID 166480605) 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-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile.

Molecular Properties

Compound Name(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
PubChem CID166480605
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
SMILESCC1CCCN1c1ccc2cc(/C=C(\C#N)C(=O)CCCOCCOCCO)ccc2c1
InChIInChI=1S/C26H32N2O4/c1-20-4-2-10-28(20)25-9-8-22-16-21(6-7-23(22)18-25)17-24(19-27)26(30)5-3-12-31-14-15-32-13-11-29/h6-9,16-18,20,29H,2-5,10-15H2,1H3/b24-17+
InChIKeyCAWSWQBVNUEUAL-JJIBRWJFSA-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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Related Compounds

(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
CID 166480800
(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide
CID 166480465
(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile
CID 166480531
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate
CID 158105538
(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
CID 166480533
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
CID 177047614
2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
CID 177411368
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 147371129
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 2-aminoacetate
CID 177047687
(2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile
CID 166480588
(2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile
CID 166480436

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile?
The IUPAC name of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile (CID 166480605) is (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile.
What is the SMILES notation for (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile?
The canonical SMILES for (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile is CC1CCCN1c1ccc2cc(/C=C(\C#N)C(=O)CCCOCCOCCO)ccc2c1.
What is the InChIKey of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile?
The InChIKey is CAWSWQBVNUEUAL-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-20-4-2-10-28(20)25-9-8-22-16-21(6-7-23(22)18-25)17-24(19-27)26(30)5-3-12-31-14-15-32-13-11-29/h6-9,16-18,20,29H,2-5,10-15H2,1H3/b24-17+.
What are the key properties of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile?
(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(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-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile is sourced from PubChem (CID 166480605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).