ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate

C25H20N2O2 — CID 23634744

IUPACethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1cccc2ccccc12)c1ccnc2ccccc12
InChIInChI=1S/C25H20N2O2/c1-2-29-25(28)22(16-26)24(20-12-7-9-17-8-3-4-10-18(17)20)21-14-15-27-23-13-6-5-11-19(21)23/h3-15,22,24H,2H2,1H3
InChIKeyJQLVEVVYMMZDNU-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.22
Rot. Bonds5

About ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate

ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate (PubChem CID 23634744) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate
PubChem CID23634744
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Nameethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1cccc2ccccc12)c1ccnc2ccccc12
InChIInChI=1S/C25H20N2O2/c1-2-29-25(28)22(16-26)24(20-12-7-9-17-8-3-4-10-18(17)20)21-14-15-27-23-13-6-5-11-19(21)23/h3-15,22,24H,2H2,1H3
InChIKeyJQLVEVVYMMZDNU-UHFFFAOYSA-N
XLogP5.22
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate?
The IUPAC name of ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate (CID 23634744) is ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate is CCOC(=O)C(C#N)C(c1cccc2ccccc12)c1ccnc2ccccc12.
What is the InChIKey of ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate?
The InChIKey is JQLVEVVYMMZDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-2-29-25(28)22(16-26)24(20-12-7-9-17-8-3-4-10-18(17)20)21-14-15-27-23-13-6-5-11-19(21)23/h3-15,22,24H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate?
ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate has a molecular weight of 380.45 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate is sourced from PubChem (CID 23634744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).