ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate

C21H17NO2 — CID 70133266

IUPACethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(-c2c(C)ccc3ccccc23)c1
InChIInChI=1S/C21H17NO2/c1-3-24-21(23)16-10-11-17(13-22)19(12-16)20-14(2)8-9-15-6-4-5-7-18(15)20/h4-12H,3H2,1-2H3
InChIKeyXGYHNCWRGUIRFC-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.86
Rot. Bonds3

About ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate

ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate (PubChem CID 70133266) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate
PubChem CID70133266
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Nameethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(-c2c(C)ccc3ccccc23)c1
InChIInChI=1S/C21H17NO2/c1-3-24-21(23)16-10-11-17(13-22)19(12-16)20-14(2)8-9-15-6-4-5-7-18(15)20/h4-12H,3H2,1-2H3
InChIKeyXGYHNCWRGUIRFC-UHFFFAOYSA-N
XLogP4.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate?
The IUPAC name of ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate (CID 70133266) is ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate.
What is the SMILES notation for ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate?
The canonical SMILES for ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate is CCOC(=O)c1ccc(C#N)c(-c2c(C)ccc3ccccc23)c1.
What is the InChIKey of ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate?
The InChIKey is XGYHNCWRGUIRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-3-24-21(23)16-10-11-17(13-22)19(12-16)20-14(2)8-9-15-6-4-5-7-18(15)20/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate?
ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate has a molecular weight of 315.37 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate is sourced from PubChem (CID 70133266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).