ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate

C23H21NO2 — CID 11175308

IUPACethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1ccc(C)cc1)c1cccc2ccccc12
InChIInChI=1S/C23H21NO2/c1-3-26-23(25)21(15-24)22(18-13-11-16(2)12-14-18)20-10-6-8-17-7-4-5-9-19(17)20/h4-14,21-22H,3H2,1-2H3
InChIKeyCZWGNLKMGONOQT-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.98
Rot. Bonds5

About ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate

ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate (PubChem CID 11175308) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate
PubChem CID11175308
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Nameethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1ccc(C)cc1)c1cccc2ccccc12
InChIInChI=1S/C23H21NO2/c1-3-26-23(25)21(15-24)22(18-13-11-16(2)12-14-18)20-10-6-8-17-7-4-5-9-19(17)20/h4-14,21-22H,3H2,1-2H3
InChIKeyCZWGNLKMGONOQT-UHFFFAOYSA-N
XLogP4.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.98
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-(4-methylphenyl)-3-naphthalen-1-ylpropanoate?
The IUPAC name of ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate (CID 11175308) is ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate is CCOC(=O)C(C#N)C(c1ccc(C)cc1)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate?
The InChIKey is CZWGNLKMGONOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-3-26-23(25)21(15-24)22(18-13-11-16(2)12-14-18)20-10-6-8-17-7-4-5-9-19(17)20/h4-14,21-22H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate?
ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate has a molecular weight of 343.43 g/mol, XLogP of 4.98, 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-(4-methylphenyl)-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 11175308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).