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

C23H21NO3 — CID 11485172

IUPACethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1cccc(OC)c1)c1cccc2ccccc12
InChIInChI=1S/C23H21NO3/c1-3-27-23(25)21(15-24)22(17-10-6-11-18(14-17)26-2)20-13-7-9-16-8-4-5-12-19(16)20/h4-14,21-22H,3H2,1-2H3
InChIKeyQHHMWJQNJCIYCE-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.68
Rot. Bonds6

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

ethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate (PubChem CID 11485172) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate
PubChem CID11485172
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Nameethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1cccc(OC)c1)c1cccc2ccccc12
InChIInChI=1S/C23H21NO3/c1-3-27-23(25)21(15-24)22(17-10-6-11-18(14-17)26-2)20-13-7-9-16-8-4-5-12-19(16)20/h4-14,21-22H,3H2,1-2H3
InChIKeyQHHMWJQNJCIYCE-UHFFFAOYSA-N
XLogP4.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.68
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-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate?
The IUPAC name of ethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate (CID 11485172) is ethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate is CCOC(=O)C(C#N)C(c1cccc(OC)c1)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate?
The InChIKey is QHHMWJQNJCIYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-3-27-23(25)21(15-24)22(17-10-6-11-18(14-17)26-2)20-13-7-9-16-8-4-5-12-19(16)20/h4-14,21-22H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate?
ethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate has a molecular weight of 359.43 g/mol, XLogP of 4.68, 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-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 11485172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).