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

C19H24FNO3 — CID 2880241

IUPACethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
SMILESCCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCOC(C)(CC)C1
InChIInChI=1S/C19H24FNO3/c1-4-18(3)13-19(10-11-24-18,14-6-8-15(20)9-7-14)16(12-21)17(22)23-5-2/h6-9,16H,4-5,10-11,13H2,1-3H3
InChIKeyORZBLSWNBVOAST-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.75
Rot. Bonds5

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

ethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate (PubChem CID 2880241) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is ethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
PubChem CID2880241
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Nameethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
SMILESCCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCOC(C)(CC)C1
InChIInChI=1S/C19H24FNO3/c1-4-18(3)13-19(10-11-24-18,14-6-8-15(20)9-7-14)16(12-21)17(22)23-5-2/h6-9,16H,4-5,10-11,13H2,1-3H3
InChIKeyORZBLSWNBVOAST-UHFFFAOYSA-N
XLogP3.75
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.75
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-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate (CID 2880241) is ethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate is CCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCOC(C)(CC)C1.
What is the InChIKey of ethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate?
The InChIKey is ORZBLSWNBVOAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-4-18(3)13-19(10-11-24-18,14-6-8-15(20)9-7-14)16(12-21)17(22)23-5-2/h6-9,16H,4-5,10-11,13H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate?
ethyl 2-cyano-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate has a molecular weight of 333.40 g/mol, XLogP of 3.75, 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-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate is sourced from PubChem (CID 2880241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).