2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid

C22H12F7NO4 — CID 88887466

IUPAC2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid
SMILESCc1cc(Oc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12F7NO4/c1-9-6-10(22(27,28)29)8-13(7-9)34-12-4-2-11(3-5-12)30-20(31)14-15(21(32)33)17(24)19(26)18(25)16(14)23/h2-8H,1H3,(H,30,31)(H,32,33)
InChIKeyQMCWSIAGNGAMGW-UHFFFAOYSA-N
MW487.33 g/mol
LogP6.31
Rot. Bonds5

About 2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid

2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid (PubChem CID 88887466) has the molecular formula C22H12F7NO4 and a molecular weight of 487.33 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid
PubChem CID88887466
Molecular FormulaC22H12F7NO4
Molecular Weight487.33 g/mol
Exact Mass487.07
IUPAC Name2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid
SMILESCc1cc(Oc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12F7NO4/c1-9-6-10(22(27,28)29)8-13(7-9)34-12-4-2-11(3-5-12)30-20(31)14-15(21(32)33)17(24)19(26)18(25)16(14)23/h2-8H,1H3,(H,30,31)(H,32,33)
InChIKeyQMCWSIAGNGAMGW-UHFFFAOYSA-N
XLogP6.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.33
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid (CID 88887466) is 2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid is Cc1cc(Oc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid?
The InChIKey is QMCWSIAGNGAMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F7NO4/c1-9-6-10(22(27,28)29)8-13(7-9)34-12-4-2-11(3-5-12)30-20(31)14-15(21(32)33)17(24)19(26)18(25)16(14)23/h2-8H,1H3,(H,30,31)(H,32,33).
What are the key properties of 2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid has a molecular weight of 487.33 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-[[4-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 88887466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).