ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate

C20H25ClFNO4 — CID 68653815

IUPACethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate
SMILESCCOC(=O)CCC(C#N)(CCOC1CCCCO1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H25ClFNO4/c1-2-25-18(24)8-9-20(14-23,15-6-7-17(22)16(21)13-15)10-12-27-19-5-3-4-11-26-19/h6-7,13,19H,2-5,8-12H2,1H3
InChIKeyILWXEVYRBMFYRL-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.52
Rot. Bonds9

About ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate

ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate (PubChem CID 68653815) has the molecular formula C20H25ClFNO4 and a molecular weight of 397.87 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate
PubChem CID68653815
Molecular FormulaC20H25ClFNO4
Molecular Weight397.87 g/mol
Exact Mass397.15
IUPAC Nameethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate
SMILESCCOC(=O)CCC(C#N)(CCOC1CCCCO1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H25ClFNO4/c1-2-25-18(24)8-9-20(14-23,15-6-7-17(22)16(21)13-15)10-12-27-19-5-3-4-11-26-19/h6-7,13,19H,2-5,8-12H2,1H3
InChIKeyILWXEVYRBMFYRL-UHFFFAOYSA-N
XLogP4.52
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate?
The IUPAC name of ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate (CID 68653815) is ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate.
What is the SMILES notation for ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate?
The canonical SMILES for ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate is CCOC(=O)CCC(C#N)(CCOC1CCCCO1)c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate?
The InChIKey is ILWXEVYRBMFYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFNO4/c1-2-25-18(24)8-9-20(14-23,15-6-7-17(22)16(21)13-15)10-12-27-19-5-3-4-11-26-19/h6-7,13,19H,2-5,8-12H2,1H3.
What are the key properties of ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate?
ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate has a molecular weight of 397.87 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate is sourced from PubChem (CID 68653815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).