2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid

C19H13F6IO5 — CID 156523135

IUPAC2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid
SMILESCC(C)C(OC(=O)c1c(F)c(F)c(Oc2ccc(I)cc2)c(F)c1F)C(F)(F)C(=O)O
InChIInChI=1S/C19H13F6IO5/c1-7(2)16(19(24,25)18(28)29)31-17(27)10-11(20)13(22)15(14(23)12(10)21)30-9-5-3-8(26)4-6-9/h3-7,16H,1-2H3,(H,28,29)
InChIKeyZVVCSCHHZCXNSM-UHFFFAOYSA-N
MW562.20 g/mol
LogP5.54
Rot. Bonds7

About 2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid

2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid (PubChem CID 156523135) has the molecular formula C19H13F6IO5 and a molecular weight of 562.20 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid
PubChem CID156523135
Molecular FormulaC19H13F6IO5
Molecular Weight562.20 g/mol
Exact Mass561.97
IUPAC Name2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid
SMILESCC(C)C(OC(=O)c1c(F)c(F)c(Oc2ccc(I)cc2)c(F)c1F)C(F)(F)C(=O)O
InChIInChI=1S/C19H13F6IO5/c1-7(2)16(19(24,25)18(28)29)31-17(27)10-11(20)13(22)15(14(23)12(10)21)30-9-5-3-8(26)4-6-9/h3-7,16H,1-2H3,(H,28,29)
InChIKeyZVVCSCHHZCXNSM-UHFFFAOYSA-N
XLogP5.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.20
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid (CID 156523135) is 2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid is CC(C)C(OC(=O)c1c(F)c(F)c(Oc2ccc(I)cc2)c(F)c1F)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid?
The InChIKey is ZVVCSCHHZCXNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6IO5/c1-7(2)16(19(24,25)18(28)29)31-17(27)10-11(20)13(22)15(14(23)12(10)21)30-9-5-3-8(26)4-6-9/h3-7,16H,1-2H3,(H,28,29).
What are the key properties of 2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid?
2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid has a molecular weight of 562.20 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid is sourced from PubChem (CID 156523135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).