methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate

C29H21F3N2O4 — CID 59099370

IUPACmethyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccccc3)c2)cc1
InChIInChI=1S/C29H21F3N2O4/c1-37-28(36)21-12-10-20(11-13-21)18-38-23-9-5-8-22(14-23)26-15-25(29(30,31)32)24(16-33)27(35)34(26)17-19-6-3-2-4-7-19/h2-15H,17-18H2,1H3
InChIKeyWEVHKXLJRAWCMU-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.82
Rot. Bonds7

About methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate

methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate (PubChem CID 59099370) has the molecular formula C29H21F3N2O4 and a molecular weight of 518.49 g/mol. Its IUPAC name is methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate
PubChem CID59099370
Molecular FormulaC29H21F3N2O4
Molecular Weight518.49 g/mol
Exact Mass518.15
IUPAC Namemethyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccccc3)c2)cc1
InChIInChI=1S/C29H21F3N2O4/c1-37-28(36)21-12-10-20(11-13-21)18-38-23-9-5-8-22(14-23)26-15-25(29(30,31)32)24(16-33)27(35)34(26)17-19-6-3-2-4-7-19/h2-15H,17-18H2,1H3
InChIKeyWEVHKXLJRAWCMU-UHFFFAOYSA-N
XLogP5.82
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid
CID 160968989
1-[(3-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340516
methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate
CID 67338946
1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one
CID 59099348
[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate
CID 88910373
1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67341009
N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide
CID 11570766
1-benzyl-6-(2,5-dimethylfuran-3-yl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10193881
methyl 4-[[3-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60883533
1-[4-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647114
1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338831
6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726402

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate (CID 59099370) is methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate?
The InChIKey is WEVHKXLJRAWCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O4/c1-37-28(36)21-12-10-20(11-13-21)18-38-23-9-5-8-22(14-23)26-15-25(29(30,31)32)24(16-33)27(35)34(26)17-19-6-3-2-4-7-19/h2-15H,17-18H2,1H3.
What are the key properties of methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate?
methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate has a molecular weight of 518.49 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 59099370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).