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

C23H21NO3 — CID 11417055

IUPACethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1ccccc1OC)c1cccc2ccccc12
InChIInChI=1S/C23H21NO3/c1-3-27-23(25)20(15-24)22(19-12-6-7-14-21(19)26-2)18-13-8-10-16-9-4-5-11-17(16)18/h4-14,20,22H,3H2,1-2H3
InChIKeyBCMHUBAKWXCWES-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.68
Rot. Bonds6

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

ethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate (PubChem CID 11417055) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate
PubChem CID11417055
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Nameethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1ccccc1OC)c1cccc2ccccc12
InChIInChI=1S/C23H21NO3/c1-3-27-23(25)20(15-24)22(19-12-6-7-14-21(19)26-2)18-13-8-10-16-9-4-5-11-17(16)18/h4-14,20,22H,3H2,1-2H3
InChIKeyBCMHUBAKWXCWES-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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Related Compounds

Ethyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate
CID 23634742
Tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate
CID 23634863
2-(2-Methoxybenzyl)-3H-benzo[f]chromen-3-one
CID 44592011
Rac-3-(4-(4-cyanonaphthalen-1-yloxy)phenyl)hex-4-ynoic acid
CID 54582629
4-[3-[4-(3-Cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid
CID 70688528
ethyl 3-amino-1-(3-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate
CID 2875833
ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate
CID 2875882
ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-6-naphthalen-1-yl-4H-chromene-3-carboxylate
CID 25070653
ethyl 2-amino-4-(1-cyano-2-ethoxy-2-oxoethyl)-6-phenyl-4H-chromene-3-carboxylate
CID 16098791
3-(8-Methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile
CID 24807050
Ethyl 2-cyano-3-(3-methoxyphenyl)-3-naphthalen-1-ylpropanoate
CID 11485172
Ethyl 2-cyano-3-(2,4-dimethoxyphenyl)-3-(1-naphthyl)propanoate
CID 11773681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate?
The IUPAC name of ethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate (CID 11417055) is ethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate is CCOC(=O)C(C#N)C(c1ccccc1OC)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate?
The InChIKey is BCMHUBAKWXCWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-3-27-23(25)20(15-24)22(19-12-6-7-14-21(19)26-2)18-13-8-10-16-9-4-5-11-17(16)18/h4-14,20,22H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate?
ethyl 2-cyano-3-(2-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-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 11417055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).