ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate

C18H23NO3 — CID 66666907

IUPACethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
SMILESCCOC(=O)C(C#N)C1(c2ccc(OC)cc2)CCCCC1
InChIInChI=1S/C18H23NO3/c1-3-22-17(20)16(13-19)18(11-5-4-6-12-18)14-7-9-15(21-2)10-8-14/h7-10,16H,3-6,11-12H2,1-2H3
InChIKeyODNKAYHXCQNSJL-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate

ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate (PubChem CID 66666907) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
PubChem CID66666907
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
SMILESCCOC(=O)C(C#N)C1(c2ccc(OC)cc2)CCCCC1
InChIInChI=1S/C18H23NO3/c1-3-22-17(20)16(13-19)18(11-5-4-6-12-18)14-7-9-15(21-2)10-8-14/h7-10,16H,3-6,11-12H2,1-2H3
InChIKeyODNKAYHXCQNSJL-UHFFFAOYSA-N
XLogP3.60
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate (CID 66666907) is ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate is CCOC(=O)C(C#N)C1(c2ccc(OC)cc2)CCCCC1.
What is the InChIKey of ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate?
The InChIKey is ODNKAYHXCQNSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-22-17(20)16(13-19)18(11-5-4-6-12-18)14-7-9-15(21-2)10-8-14/h7-10,16H,3-6,11-12H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate?
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate has a molecular weight of 301.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate is sourced from PubChem (CID 66666907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).