[3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate

C33H24F3I3O6 — CID 102414282

IUPAC[3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate
SMILESCc1c(COC(=O)c2c(F)cccc2I)c(C)c(COC(=O)c2c(F)cccc2I)c(C)c1COC(=O)c1c(F)cccc1I
InChIInChI=1S/C33H24F3I3O6/c1-16-19(13-43-31(40)28-22(34)7-4-10-25(28)37)17(2)21(15-45-33(42)30-24(36)9-6-12-27(30)39)18(3)20(16)14-44-32(41)29-23(35)8-5-11-26(29)38/h4-12H,13-15H2,1-3H3
InChIKeyHUULGTQZJXJSNG-UHFFFAOYSA-N
MW954.25 g/mol
LogP8.91
Rot. Bonds9

About [3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate

[3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate (PubChem CID 102414282) has the molecular formula C33H24F3I3O6 and a molecular weight of 954.25 g/mol. Its IUPAC name is [3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate.

Molecular Properties

Compound Name[3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate
PubChem CID102414282
Molecular FormulaC33H24F3I3O6
Molecular Weight954.25 g/mol
Exact Mass953.87
IUPAC Name[3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate
SMILESCc1c(COC(=O)c2c(F)cccc2I)c(C)c(COC(=O)c2c(F)cccc2I)c(C)c1COC(=O)c1c(F)cccc1I
InChIInChI=1S/C33H24F3I3O6/c1-16-19(13-43-31(40)28-22(34)7-4-10-25(28)37)17(2)21(15-45-33(42)30-24(36)9-6-12-27(30)39)18(3)20(16)14-44-32(41)29-23(35)8-5-11-26(29)38/h4-12H,13-15H2,1-3H3
InChIKeyHUULGTQZJXJSNG-UHFFFAOYSA-N
XLogP8.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.25
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate?
The IUPAC name of [3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate (CID 102414282) is [3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate.
What is the SMILES notation for [3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate?
The canonical SMILES for [3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate is Cc1c(COC(=O)c2c(F)cccc2I)c(C)c(COC(=O)c2c(F)cccc2I)c(C)c1COC(=O)c1c(F)cccc1I.
What is the InChIKey of [3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate?
The InChIKey is HUULGTQZJXJSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3I3O6/c1-16-19(13-43-31(40)28-22(34)7-4-10-25(28)37)17(2)21(15-45-33(42)30-24(36)9-6-12-27(30)39)18(3)20(16)14-44-32(41)29-23(35)8-5-11-26(29)38/h4-12H,13-15H2,1-3H3.
What are the key properties of [3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate?
[3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate has a molecular weight of 954.25 g/mol, XLogP of 8.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(2-fluoro-6-iodobenzoyl)oxymethyl]-2,4,6-trimethylphenyl]methyl 2-fluoro-6-iodobenzoate is sourced from PubChem (CID 102414282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).