ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate

C24H23NO3 — CID 23634742

IUPACethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C)(C#N)C(c1ccccc1OC)c1cccc2ccccc12
InChIInChI=1S/C24H23NO3/c1-4-28-23(26)24(2,16-25)22(20-13-7-8-15-21(20)27-3)19-14-9-11-17-10-5-6-12-18(17)19/h5-15,22H,4H2,1-3H3
InChIKeyCBUZULIIAXHASW-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.07
Rot. Bonds6

About ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate

ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate (PubChem CID 23634742) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate
PubChem CID23634742
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Nameethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C)(C#N)C(c1ccccc1OC)c1cccc2ccccc12
InChIInChI=1S/C24H23NO3/c1-4-28-23(26)24(2,16-25)22(20-13-7-8-15-21(20)27-3)19-14-9-11-17-10-5-6-12-18(17)19/h5-15,22H,4H2,1-3H3
InChIKeyCBUZULIIAXHASW-UHFFFAOYSA-N
XLogP5.07
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.07
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-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate?
The IUPAC name of ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate (CID 23634742) is ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate is CCOC(=O)C(C)(C#N)C(c1ccccc1OC)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate?
The InChIKey is CBUZULIIAXHASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-4-28-23(26)24(2,16-25)22(20-13-7-8-15-21(20)27-3)19-14-9-11-17-10-5-6-12-18(17)19/h5-15,22H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate?
ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate has a molecular weight of 373.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 23634742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).