2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid

C16H9F4IO4 — CID 174246631

IUPAC2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid
SMILESCc1cc(I)cc(C)c1OC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C16H9F4IO4/c1-5-3-7(21)4-6(2)14(5)25-16(24)9-8(15(22)23)10(17)12(19)13(20)11(9)18/h3-4H,1-2H3,(H,22,23)
InChIKeyQLHWVOZSUOXYMM-UHFFFAOYSA-N
MW468.14 g/mol
LogP4.38
Rot. Bonds3

About 2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid

2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid (PubChem CID 174246631) has the molecular formula C16H9F4IO4 and a molecular weight of 468.14 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid
PubChem CID174246631
Molecular FormulaC16H9F4IO4
Molecular Weight468.14 g/mol
Exact Mass467.95
IUPAC Name2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid
SMILESCc1cc(I)cc(C)c1OC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C16H9F4IO4/c1-5-3-7(21)4-6(2)14(5)25-16(24)9-8(15(22)23)10(17)12(19)13(20)11(9)18/h3-4H,1-2H3,(H,22,23)
InChIKeyQLHWVOZSUOXYMM-UHFFFAOYSA-N
XLogP4.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.14
LogP ≤ 54.38
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate
CID 153467994
2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid
CID 176720460
4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate
CID 22898020
2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid
CID 150469722
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid
CID 153468007
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2-fluoro-5-iodo-3-methylbenzaldehyde
CID 164891132
4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid
CID 153467993
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid (CID 174246631) is 2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid is Cc1cc(I)cc(C)c1OC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid?
The InChIKey is QLHWVOZSUOXYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4IO4/c1-5-3-7(21)4-6(2)14(5)25-16(24)9-8(15(22)23)10(17)12(19)13(20)11(9)18/h3-4H,1-2H3,(H,22,23).
What are the key properties of 2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid?
2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid has a molecular weight of 468.14 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid is sourced from PubChem (CID 174246631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).