ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate

C18H22FNO3 — CID 591136

IUPACethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate
SMILESCCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCOC(C)(C)C1
InChIInChI=1S/C18H22FNO3/c1-4-22-16(21)15(11-20)18(9-10-23-17(2,3)12-18)13-5-7-14(19)8-6-13/h5-8,15H,4,9-10,12H2,1-3H3
InChIKeyAKKZDKYRMLSGJP-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.36
Rot. Bonds4

About ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate

ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate (PubChem CID 591136) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate
PubChem CID591136
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Nameethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate
SMILESCCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCOC(C)(C)C1
InChIInChI=1S/C18H22FNO3/c1-4-22-16(21)15(11-20)18(9-10-23-17(2,3)12-18)13-5-7-14(19)8-6-13/h5-8,15H,4,9-10,12H2,1-3H3
InChIKeyAKKZDKYRMLSGJP-UHFFFAOYSA-N
XLogP3.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.36
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-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate (CID 591136) is ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate is CCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCOC(C)(C)C1.
What is the InChIKey of ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate?
The InChIKey is AKKZDKYRMLSGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-4-22-16(21)15(11-20)18(9-10-23-17(2,3)12-18)13-5-7-14(19)8-6-13/h5-8,15H,4,9-10,12H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate?
ethyl 2-cyano-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate has a molecular weight of 319.38 g/mol, XLogP of 3.36, 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-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetate is sourced from PubChem (CID 591136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).