tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate

C26H27NO3 — CID 23634863

IUPACtert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate
SMILESCOc1ccccc1C(c1cccc2ccccc12)C(C)(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C26H27NO3/c1-25(2,3)30-24(28)26(4,17-27)23(21-14-8-9-16-22(21)29-5)20-15-10-12-18-11-6-7-13-19(18)20/h6-16,23H,1-5H3
InChIKeyIPZOUOZDIYMKQO-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.85
Rot. Bonds5

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

tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate (PubChem CID 23634863) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate
PubChem CID23634863
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Nametert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate
SMILESCOc1ccccc1C(c1cccc2ccccc12)C(C)(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C26H27NO3/c1-25(2,3)30-24(28)26(4,17-27)23(21-14-8-9-16-22(21)29-5)20-15-10-12-18-11-6-7-13-19(18)20/h6-16,23H,1-5H3
InChIKeyIPZOUOZDIYMKQO-UHFFFAOYSA-N
XLogP5.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate?
The IUPAC name of tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate (CID 23634863) is tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate?
The canonical SMILES for tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate is COc1ccccc1C(c1cccc2ccccc12)C(C)(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate?
The InChIKey is IPZOUOZDIYMKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-25(2,3)30-24(28)26(4,17-27)23(21-14-8-9-16-22(21)29-5)20-15-10-12-18-11-6-7-13-19(18)20/h6-16,23H,1-5H3.
What are the key properties of tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate?
tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate has a molecular weight of 401.51 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 23634863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).