diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate

C16H18FNO4 — CID 10935698

IUPACdiethyl 2-cyano-3-(4-fluorophenyl)pentanedioate
SMILESCCOC(=O)CC(c1ccc(F)cc1)C(C#N)C(=O)OCC
InChIInChI=1S/C16H18FNO4/c1-3-21-15(19)9-13(11-5-7-12(17)8-6-11)14(10-18)16(20)22-4-2/h5-8,13-14H,3-4,9H2,1-2H3
InChIKeyMHGHQXGVKZMRJH-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.57
Rot. Bonds7

About diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate

diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate (PubChem CID 10935698) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-cyano-3-(4-fluorophenyl)pentanedioate
PubChem CID10935698
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Namediethyl 2-cyano-3-(4-fluorophenyl)pentanedioate
SMILESCCOC(=O)CC(c1ccc(F)cc1)C(C#N)C(=O)OCC
InChIInChI=1S/C16H18FNO4/c1-3-21-15(19)9-13(11-5-7-12(17)8-6-11)14(10-18)16(20)22-4-2/h5-8,13-14H,3-4,9H2,1-2H3
InChIKeyMHGHQXGVKZMRJH-UHFFFAOYSA-N
XLogP2.57
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate?
The IUPAC name of diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate (CID 10935698) is diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate.
What is the SMILES notation for diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate?
The canonical SMILES for diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate is CCOC(=O)CC(c1ccc(F)cc1)C(C#N)C(=O)OCC.
What is the InChIKey of diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate?
The InChIKey is MHGHQXGVKZMRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-3-21-15(19)9-13(11-5-7-12(17)8-6-11)14(10-18)16(20)22-4-2/h5-8,13-14H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate?
diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate has a molecular weight of 307.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate is sourced from PubChem (CID 10935698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).