methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate

C23H16F5NO4 — CID 163361420

IUPACmethyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2C)ccc1F
InChIInChI=1S/C23H16F5NO4/c1-12-9-14(24)4-8-19(12)33-20-10-13(23(26,27)28)3-6-16(20)21(30)29-15-5-7-18(25)17(11-15)22(31)32-2/h3-11H,1-2H3,(H,29,30)
InChIKeyPZRWZIMSZRMHOC-UHFFFAOYSA-N
MW465.37 g/mol
LogP6.12
Rot. Bonds5

About methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate

methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate (PubChem CID 163361420) has the molecular formula C23H16F5NO4 and a molecular weight of 465.37 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
PubChem CID163361420
Molecular FormulaC23H16F5NO4
Molecular Weight465.37 g/mol
Exact Mass465.10
IUPAC Namemethyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2C)ccc1F
InChIInChI=1S/C23H16F5NO4/c1-12-9-14(24)4-8-19(12)33-20-10-13(23(26,27)28)3-6-16(20)21(30)29-15-5-7-18(25)17(11-15)22(31)32-2/h3-11H,1-2H3,(H,29,30)
InChIKeyPZRWZIMSZRMHOC-UHFFFAOYSA-N
XLogP6.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate with MolForge

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Related Compounds

2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 163361391
methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
CID 163361451
methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 163361333
methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361282
N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 169079458
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 175149128
N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 175359852
N-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 167111960
N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361418
methyl 2-(4-fluoro-2-methylphenoxy)-4-methylbenzoate
CID 167111923
N-(3-amino-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361312

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate (CID 163361420) is methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate is COC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2C)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate?
The InChIKey is PZRWZIMSZRMHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5NO4/c1-12-9-14(24)4-8-19(12)33-20-10-13(23(26,27)28)3-6-16(20)21(30)29-15-5-7-18(25)17(11-15)22(31)32-2/h3-11H,1-2H3,(H,29,30).
What are the key properties of methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate?
methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate has a molecular weight of 465.37 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 163361420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).