dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate

C16H18FNO4 — CID 2781261

IUPACdimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate
SMILESCOC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO4/c1-21-14(19)7-9-16(11-18,10-8-15(20)22-2)12-3-5-13(17)6-4-12/h3-6H,7-10H2,1-2H3
InChIKeyGBPRAXBGCKKBTJ-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.49
Rot. Bonds7

About dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate

dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate (PubChem CID 2781261) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate.

Molecular Properties

Compound Namedimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate
PubChem CID2781261
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Namedimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate
SMILESCOC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO4/c1-21-14(19)7-9-16(11-18,10-8-15(20)22-2)12-3-5-13(17)6-4-12/h3-6H,7-10H2,1-2H3
InChIKeyGBPRAXBGCKKBTJ-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate?
The IUPAC name of dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate (CID 2781261) is dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate.
What is the SMILES notation for dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate?
The canonical SMILES for dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate is COC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(F)cc1.
What is the InChIKey of dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate?
The InChIKey is GBPRAXBGCKKBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-21-14(19)7-9-16(11-18,10-8-15(20)22-2)12-3-5-13(17)6-4-12/h3-6H,7-10H2,1-2H3.
What are the key properties of dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate?
dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate has a molecular weight of 307.32 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate is sourced from PubChem (CID 2781261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).