ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate

C23H18F3NO2 — CID 11474983

IUPACethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C#N)C(c1ccccc1C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C23H18F3NO2/c1-2-29-22(28)19(14-27)21(18-11-5-6-13-20(18)23(24,25)26)17-12-7-9-15-8-3-4-10-16(15)17/h3-13,19,21H,2H2,1H3
InChIKeyQSQIOLZIBXSXMS-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.69
Rot. Bonds5

About ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate

ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 11474983) has the molecular formula C23H18F3NO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID11474983
Molecular FormulaC23H18F3NO2
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Nameethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C#N)C(c1ccccc1C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C23H18F3NO2/c1-2-29-22(28)19(14-27)21(18-11-5-6-13-20(18)23(24,25)26)17-12-7-9-15-8-3-4-10-16(15)17/h3-13,19,21H,2H2,1H3
InChIKeyQSQIOLZIBXSXMS-UHFFFAOYSA-N
XLogP5.69
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.69
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-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate (CID 11474983) is ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(C#N)C(c1ccccc1C(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is QSQIOLZIBXSXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO2/c1-2-29-22(28)19(14-27)21(18-11-5-6-13-20(18)23(24,25)26)17-12-7-9-15-8-3-4-10-16(15)17/h3-13,19,21H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate?
ethyl 2-cyano-3-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 397.40 g/mol, XLogP of 5.69, 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-[2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 11474983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).