2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid

C21H20I2O6 — CID 176720385

IUPAC2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid
SMILESCCC(C)(C)C(=O)Oc1c(I)cc(I)cc1COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H20I2O6/c1-4-21(2,3)20(27)29-17-12(9-13(22)10-16(17)23)11-28-19(26)15-8-6-5-7-14(15)18(24)25/h5-10H,4,11H2,1-3H3,(H,24,25)
InChIKeyJRFNWFHOUVNISA-UHFFFAOYSA-N
MW622.19 g/mol
LogP5.29
Rot. Bonds7

About 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid

2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid (PubChem CID 176720385) has the molecular formula C21H20I2O6 and a molecular weight of 622.19 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid
PubChem CID176720385
Molecular FormulaC21H20I2O6
Molecular Weight622.19 g/mol
Exact Mass621.93
IUPAC Name2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid
SMILESCCC(C)(C)C(=O)Oc1c(I)cc(I)cc1COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H20I2O6/c1-4-21(2,3)20(27)29-17-12(9-13(22)10-16(17)23)11-28-19(26)15-8-6-5-7-14(15)18(24)25/h5-10H,4,11H2,1-3H3,(H,24,25)
InChIKeyJRFNWFHOUVNISA-UHFFFAOYSA-N
XLogP5.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.19
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid
CID 176720460
2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
CID 70848302
2-[(2,4,6-triiodophenoxy)methyl]benzoic acid
CID 63416481
2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate
CID 154589793
2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid
CID 144906587
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
CID 162518500
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
CID 66626285
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
[2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate
CID 174246440

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid?
The IUPAC name of 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid (CID 176720385) is 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid is CCC(C)(C)C(=O)Oc1c(I)cc(I)cc1COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid?
The InChIKey is JRFNWFHOUVNISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20I2O6/c1-4-21(2,3)20(27)29-17-12(9-13(22)10-16(17)23)11-28-19(26)15-8-6-5-7-14(15)18(24)25/h5-10H,4,11H2,1-3H3,(H,24,25).
What are the key properties of 2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid?
2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid has a molecular weight of 622.19 g/mol, XLogP of 5.29, 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]benzoic acid is sourced from PubChem (CID 176720385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).