Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate

C16H18FNO4 — CID 122473042

IUPACdiethyl 2-cyano-2-(3-fluorophenyl)pentanedioate
SMILESCCOC(=O)CCC(C#N)(C1=CC(=CC=C1)F)C(=O)OCC
InChIInChI=1S/C16H18FNO4/c1-3-21-14(19)8-9-16(11-18,15(20)22-4-2)12-6-5-7-13(17)10-12/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyDHFKXILBVJOUQO-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.50
Rot. Bonds9

About Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate

Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate (PubChem CID 122473042) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate.

Molecular Properties

Compound NameDiethyl 2-cyano-2-(3-fluorophenyl)pentanedioate
PubChem CID122473042
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Namediethyl 2-cyano-2-(3-fluorophenyl)pentanedioate
SMILESCCOC(=O)CCC(C#N)(C1=CC(=CC=C1)F)C(=O)OCC
InChIInChI=1S/C16H18FNO4/c1-3-21-14(19)8-9-16(11-18,15(20)22-4-2)12-6-5-7-13(17)10-12/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyDHFKXILBVJOUQO-UHFFFAOYSA-N
XLogP2.50
TPSA76.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity445

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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2-Phenyl-2-ethyl-2-cyanoacetic acid methyl ester
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Ethyl 2-(3-cyanophenyl)-2-methylpropanoate
CID 62395563
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CID 2781261
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Frequently Asked Questions

What is the IUPAC name of Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate?
The IUPAC name of Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate (CID 122473042) is diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate.
What is the SMILES notation for Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate?
The canonical SMILES for Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate is CCOC(=O)CCC(C#N)(C1=CC(=CC=C1)F)C(=O)OCC.
What is the InChIKey of Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate?
The InChIKey is DHFKXILBVJOUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-3-21-14(19)8-9-16(11-18,15(20)22-4-2)12-6-5-7-13(17)10-12/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate?
Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate has a molecular weight of 307.32 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate is sourced from PubChem (CID 122473042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).