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

C26H21NO2 — CID 11153185

IUPACethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1ccc2ccccc2c1)c1cccc2ccccc12
InChIInChI=1S/C26H21NO2/c1-2-29-26(28)24(17-27)25(21-15-14-18-8-3-4-10-20(18)16-21)23-13-7-11-19-9-5-6-12-22(19)23/h3-16,24-25H,2H2,1H3
InChIKeyKIQFYXQRTULPSW-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.83
Rot. Bonds5

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

ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate (PubChem CID 11153185) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate
PubChem CID11153185
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC Nameethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1ccc2ccccc2c1)c1cccc2ccccc12
InChIInChI=1S/C26H21NO2/c1-2-29-26(28)24(17-27)25(21-15-14-18-8-3-4-10-20(18)16-21)23-13-7-11-19-9-5-6-12-22(19)23/h3-16,24-25H,2H2,1H3
InChIKeyKIQFYXQRTULPSW-UHFFFAOYSA-N
XLogP5.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate?
The IUPAC name of ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate (CID 11153185) is ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate is CCOC(=O)C(C#N)C(c1ccc2ccccc2c1)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate?
The InChIKey is KIQFYXQRTULPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2/c1-2-29-26(28)24(17-27)25(21-15-14-18-8-3-4-10-20(18)16-21)23-13-7-11-19-9-5-6-12-22(19)23/h3-16,24-25H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate?
ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate has a molecular weight of 379.46 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 11153185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).