4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid

C22H15F4NO4 — CID 90325297

IUPAC4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid
SMILESCC(F)(F)c1ccc(C(=O)Nc2ccc(C(=O)O)cc2)c(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C22H15F4NO4/c1-22(25,26)13-4-8-16(19(10-13)31-18-9-5-14(23)11-17(18)24)20(28)27-15-6-2-12(3-7-15)21(29)30/h2-11H,1H3,(H,27,28)(H,29,30)
InChIKeyFYLNZNBWBJAZDP-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.82
Rot. Bonds6

About 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid

4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid (PubChem CID 90325297) has the molecular formula C22H15F4NO4 and a molecular weight of 433.36 g/mol. Its IUPAC name is 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid
PubChem CID90325297
Molecular FormulaC22H15F4NO4
Molecular Weight433.36 g/mol
Exact Mass433.09
IUPAC Name4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid
SMILESCC(F)(F)c1ccc(C(=O)Nc2ccc(C(=O)O)cc2)c(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C22H15F4NO4/c1-22(25,26)13-4-8-16(19(10-13)31-18-9-5-14(23)11-17(18)24)20(28)27-15-6-2-12(3-7-15)21(29)30/h2-11H,1H3,(H,27,28)(H,29,30)
InChIKeyFYLNZNBWBJAZDP-UHFFFAOYSA-N
XLogP5.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid
CID 138748534
methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361420
2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 163361391
2,4-difluoro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4796910
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 141401916
4-[(4-fluorobenzoyl)amino]-2-methoxybenzoic acid
CID 107208628
3-(2,4-difluorophenoxy)-4-(methanesulfonamido)benzoic acid
CID 10472595
4-[[2-(difluoromethyl)-5-fluorobenzoyl]amino]benzoic acid
CID 153301739
4-[[5-fluoro-2-(2-fluorophenyl)benzoyl]amino]benzoic acid
CID 137373937
2,5-difluoro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 78802909
4-[(4-bromo-2-fluorobenzoyl)amino]benzoic acid
CID 24703063

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid (CID 90325297) is 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid is CC(F)(F)c1ccc(C(=O)Nc2ccc(C(=O)O)cc2)c(Oc2ccc(F)cc2F)c1.
What is the InChIKey of 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid?
The InChIKey is FYLNZNBWBJAZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4NO4/c1-22(25,26)13-4-8-16(19(10-13)31-18-9-5-14(23)11-17(18)24)20(28)27-15-6-2-12(3-7-15)21(29)30/h2-11H,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid?
4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid has a molecular weight of 433.36 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid is sourced from PubChem (CID 90325297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).