2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid

C21H16F4I2O6 — CID 176720460

IUPAC2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESCCC(C)(C)C(=O)Oc1c(I)cc(I)cc1COC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C21H16F4I2O6/c1-4-21(2,3)20(31)33-17-8(5-9(26)6-10(17)27)7-32-19(30)12-11(18(28)29)13(22)15(24)16(25)14(12)23/h5-6H,4,7H2,1-3H3,(H,28,29)
InChIKeyBQHUBEBVKKPWOO-UHFFFAOYSA-N
MW694.15 g/mol
LogP5.85
Rot. Bonds7

About 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid

2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 176720460) has the molecular formula C21H16F4I2O6 and a molecular weight of 694.15 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid
PubChem CID176720460
Molecular FormulaC21H16F4I2O6
Molecular Weight694.15 g/mol
Exact Mass693.90
IUPAC Name2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESCCC(C)(C)C(=O)Oc1c(I)cc(I)cc1COC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C21H16F4I2O6/c1-4-21(2,3)20(31)33-17-8(5-9(26)6-10(17)27)7-32-19(30)12-11(18(28)29)13(22)15(24)16(25)14(12)23/h5-6H,4,7H2,1-3H3,(H,28,29)
InChIKeyBQHUBEBVKKPWOO-UHFFFAOYSA-N
XLogP5.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.15
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid (CID 176720460) is 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid is CCC(C)(C)C(=O)Oc1c(I)cc(I)cc1COC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is BQHUBEBVKKPWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4I2O6/c1-4-21(2,3)20(31)33-17-8(5-9(26)6-10(17)27)7-32-19(30)12-11(18(28)29)13(22)15(24)16(25)14(12)23/h5-6H,4,7H2,1-3H3,(H,28,29).
What are the key properties of 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid?
2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 694.15 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 176720460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).