methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate

C18H15ClFNO2 — CID 14838779

IUPACmethyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate
SMILESCOC(=O)CC(c1ccc(Cl)cc1)C(C#N)c1cccc(F)c1
InChIInChI=1S/C18H15ClFNO2/c1-23-18(22)10-16(12-5-7-14(19)8-6-12)17(11-21)13-3-2-4-15(20)9-13/h2-9,16-17H,10H2,1H3
InChIKeyCYBSWNPGNCQCLX-UHFFFAOYSA-N
MW331.77 g/mol
LogP4.43
Rot. Bonds5

About methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate

methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate (PubChem CID 14838779) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate
PubChem CID14838779
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Namemethyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate
SMILESCOC(=O)CC(c1ccc(Cl)cc1)C(C#N)c1cccc(F)c1
InChIInChI=1S/C18H15ClFNO2/c1-23-18(22)10-16(12-5-7-14(19)8-6-12)17(11-21)13-3-2-4-15(20)9-13/h2-9,16-17H,10H2,1H3
InChIKeyCYBSWNPGNCQCLX-UHFFFAOYSA-N
XLogP4.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-(2-chlorophenyl)-2-cyanopropanoate
CID 275607
Methyl bis(p-chlorophenyl)acetate
CID 346996
Ethyl 3-(4-chlorophenyl)-2-cyano-2-methylpropanoate
CID 64886
Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate
CID 64887
3-(4-Chlorophenyl)-3-(4-fluorophenyl)propanoic acid
CID 16394754
ethyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate
CID 11402151
(r)-3-(4-Chloro-phenyl)-3-cyano-propanoicacid methyl ester
CID 11543119
Methyl 2-(4-chlorophenyl)-2-cyanoacetate
CID 12993819
(s)-3-(4-Chlorophenyl)-4-cyanobutanoic acid
CID 15474816
Ethyl 3-(4-chlorophenyl)-3-cyano-2-oxopropanoate
CID 359722
Ethyl 2-(4-chlorophenyl)-2-fluorocyclopropanecarboxylate
CID 59161500
Ethyl 2-(4-chlorophenyl)-3-phenyl-cycloprop-2-ene-1-carboxylate
CID 15462304

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate (CID 14838779) is methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate is COC(=O)CC(c1ccc(Cl)cc1)C(C#N)c1cccc(F)c1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate?
The InChIKey is CYBSWNPGNCQCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c1-23-18(22)10-16(12-5-7-14(19)8-6-12)17(11-21)13-3-2-4-15(20)9-13/h2-9,16-17H,10H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate?
methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate has a molecular weight of 331.77 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate is sourced from PubChem (CID 14838779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).