ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate

C19H18FNO2 — CID 175273324

IUPACethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C(C#N)(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C19H18FNO2/c1-2-23-18(22)19(14-21,12-15-6-4-3-5-7-15)13-16-8-10-17(20)11-9-16/h3-11H,2,12-13H2,1H3
InChIKeyGNIFIRVUNWCCCC-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.68
Rot. Bonds6

About ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate

ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate (PubChem CID 175273324) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
PubChem CID175273324
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C(C#N)(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C19H18FNO2/c1-2-23-18(22)19(14-21,12-15-6-4-3-5-7-15)13-16-8-10-17(20)11-9-16/h3-11H,2,12-13H2,1H3
InChIKeyGNIFIRVUNWCCCC-UHFFFAOYSA-N
XLogP3.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
CID 154142826
2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 22133230
ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate
CID 24747148
ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
CID 117048127
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
ethyl 2-amino-2-benzylbutanoate
CID 10857051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate (CID 175273324) is ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate is CCOC(=O)C(C#N)(Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate?
The InChIKey is GNIFIRVUNWCCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-2-23-18(22)19(14-21,12-15-6-4-3-5-7-15)13-16-8-10-17(20)11-9-16/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate?
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate has a molecular weight of 311.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 175273324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).