3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile

C25H25N3O3 — CID 59392995

IUPAC3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile
SMILESCCc1cc2cc(OCCOC)c(C(C)(C#N)Cc3cccc(C#N)c3)cc2[nH]c1=O
InChIInChI=1S/C25H25N3O3/c1-4-19-11-20-12-23(31-9-8-30-3)21(13-22(20)28-24(19)29)25(2,16-27)14-17-6-5-7-18(10-17)15-26/h5-7,10-13H,4,8-9,14H2,1-3H3,(H,28,29)
InChIKeyYABLYFXONYQTHW-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.01
Rot. Bonds8

About 3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile

3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile (PubChem CID 59392995) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile
PubChem CID59392995
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile
SMILESCCc1cc2cc(OCCOC)c(C(C)(C#N)Cc3cccc(C#N)c3)cc2[nH]c1=O
InChIInChI=1S/C25H25N3O3/c1-4-19-11-20-12-23(31-9-8-30-3)21(13-22(20)28-24(19)29)25(2,16-27)14-17-6-5-7-18(10-17)15-26/h5-7,10-13H,4,8-9,14H2,1-3H3,(H,28,29)
InChIKeyYABLYFXONYQTHW-UHFFFAOYSA-N
XLogP4.01
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile?
The IUPAC name of 3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile (CID 59392995) is 3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile.
What is the SMILES notation for 3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile?
The canonical SMILES for 3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile is CCc1cc2cc(OCCOC)c(C(C)(C#N)Cc3cccc(C#N)c3)cc2[nH]c1=O.
What is the InChIKey of 3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile?
The InChIKey is YABLYFXONYQTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-4-19-11-20-12-23(31-9-8-30-3)21(13-22(20)28-24(19)29)25(2,16-27)14-17-6-5-7-18(10-17)15-26/h5-7,10-13H,4,8-9,14H2,1-3H3,(H,28,29).
What are the key properties of 3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile?
3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile has a molecular weight of 415.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile is sourced from PubChem (CID 59392995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).