methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate

C18H16FNO3 — CID 134252226

IUPACmethyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(C#N)c(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C18H16FNO3/c1-22-15-7-5-13(6-8-15)16(18(21)23-2)9-12-3-4-14(11-20)17(19)10-12/h3-8,10,16H,9H2,1-2H3
InChIKeyQLBCBMPGINZNBI-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.21
Rot. Bonds5

About methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate

methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate (PubChem CID 134252226) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate
PubChem CID134252226
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(C#N)c(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C18H16FNO3/c1-22-15-7-5-13(6-8-15)16(18(21)23-2)9-12-3-4-14(11-20)17(19)10-12/h3-8,10,16H,9H2,1-2H3
InChIKeyQLBCBMPGINZNBI-UHFFFAOYSA-N
XLogP3.21
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757
2-(3-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)ethanol
CID 62622685
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304
2-(3-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)propanoic acid
CID 83950889
ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate
CID 67000053
methyl (2R)-2-amino-2-(3-cyano-4-fluorophenyl)acetate
CID 131484786
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate
CID 87083367
(2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid
CID 89445670
3-[4-(4-methoxyphenoxy)phenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20986100
(3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate
CID 68848247

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate (CID 134252226) is methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate is COC(=O)C(Cc1ccc(C#N)c(F)c1)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate?
The InChIKey is QLBCBMPGINZNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-22-15-7-5-13(6-8-15)16(18(21)23-2)9-12-3-4-14(11-20)17(19)10-12/h3-8,10,16H,9H2,1-2H3.
What are the key properties of methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate?
methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate has a molecular weight of 313.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 134252226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).