ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate

C18H23NO3 — CID 2877759

IUPACethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate
SMILESCCOC(=O)C(C#N)C1(c2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C18H23NO3/c1-4-21-16(20)15(12-19)18(14-8-6-5-7-9-14)10-11-22-17(2,3)13-18/h5-9,15H,4,10-11,13H2,1-3H3
InChIKeyFDKXEKYTWINJRU-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.22
Rot. Bonds4

About ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate

ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate (PubChem CID 2877759) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate
PubChem CID2877759
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate
SMILESCCOC(=O)C(C#N)C1(c2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C18H23NO3/c1-4-21-16(20)15(12-19)18(14-8-6-5-7-9-14)10-11-22-17(2,3)13-18/h5-9,15H,4,10-11,13H2,1-3H3
InChIKeyFDKXEKYTWINJRU-UHFFFAOYSA-N
XLogP3.22
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.22
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-(2,2-dimethyl-4-phenyloxan-4-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate (CID 2877759) is ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate is CCOC(=O)C(C#N)C1(c2ccccc2)CCOC(C)(C)C1.
What is the InChIKey of ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate?
The InChIKey is FDKXEKYTWINJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-21-16(20)15(12-19)18(14-8-6-5-7-9-14)10-11-22-17(2,3)13-18/h5-9,15H,4,10-11,13H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate?
ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate has a molecular weight of 301.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate is sourced from PubChem (CID 2877759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).