methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate

C18H14ClF2NO2 — CID 14838783

IUPACmethyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate
SMILESCOC(=O)CC(c1ccc(Cl)cc1)C(C#N)c1ccc(F)c(F)c1
InChIInChI=1S/C18H14ClF2NO2/c1-24-18(23)9-14(11-2-5-13(19)6-3-11)15(10-22)12-4-7-16(20)17(21)8-12/h2-8,14-15H,9H2,1H3
InChIKeyDLRFPTLUVHVJBC-UHFFFAOYSA-N
MW349.76 g/mol
LogP4.57
Rot. Bonds5

About methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate

methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate (PubChem CID 14838783) has the molecular formula C18H14ClF2NO2 and a molecular weight of 349.76 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate
PubChem CID14838783
Molecular FormulaC18H14ClF2NO2
Molecular Weight349.76 g/mol
Exact Mass349.07
IUPAC Namemethyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate
SMILESCOC(=O)CC(c1ccc(Cl)cc1)C(C#N)c1ccc(F)c(F)c1
InChIInChI=1S/C18H14ClF2NO2/c1-24-18(23)9-14(11-2-5-13(19)6-3-11)15(10-22)12-4-7-16(20)17(21)8-12/h2-8,14-15H,9H2,1H3
InChIKeyDLRFPTLUVHVJBC-UHFFFAOYSA-N
XLogP4.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-(2-chlorophenyl)-2-cyanopropanoate
CID 275607
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
tert-butyl (2R)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
CID 12189291
3-(4-Chlorophenyl)-2-cyano-3-(4-fluorophenyl) propionic acid
CID 15014720
Methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate
CID 134943903
methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
CID 135055714

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate (CID 14838783) is methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate is COC(=O)CC(c1ccc(Cl)cc1)C(C#N)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate?
The InChIKey is DLRFPTLUVHVJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2NO2/c1-24-18(23)9-14(11-2-5-13(19)6-3-11)15(10-22)12-4-7-16(20)17(21)8-12/h2-8,14-15H,9H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate?
methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate has a molecular weight of 349.76 g/mol, XLogP of 4.57, 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-(3,4-difluorophenyl)butanoate is sourced from PubChem (CID 14838783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).