3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid

C40H39F4I3O10 — CID 156523229

IUPAC3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid
SMILESO=C(OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)O)c1ccc(I)cc1OC1C2CC3CC1CC(C(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)O)(C3)C2
InChIInChI=1S/C40H39F4I3O10/c41-39(42,35(51)52)33(37-11-17-3-18(12-37)5-19(4-17)13-37)56-31(49)25-2-1-23(45)10-28(25)55-30-21-6-20-7-22(30)16-38(14-20,15-21)34(40(43,44)36(53)54)57-32(50)26-8-24(46)9-27(47)29(26)48/h1-2,8-10,17-22,30,33-34,48H,3-7,11-16H2,(H,51,52)(H,53,54)
InChIKeyXGMVARHSPADQOF-UHFFFAOYSA-N
MW1136.45 g/mol
LogP9.19
Rot. Bonds12

About 3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid

3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid (PubChem CID 156523229) has the molecular formula C40H39F4I3O10 and a molecular weight of 1136.45 g/mol. Its IUPAC name is 3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid
PubChem CID156523229
Molecular FormulaC40H39F4I3O10
Molecular Weight1136.45 g/mol
Exact Mass1135.96
IUPAC Name3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid
SMILESO=C(OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)O)c1ccc(I)cc1OC1C2CC3CC1CC(C(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)O)(C3)C2
InChIInChI=1S/C40H39F4I3O10/c41-39(42,35(51)52)33(37-11-17-3-18(12-37)5-19(4-17)13-37)56-31(49)25-2-1-23(45)10-28(25)55-30-21-6-20-7-22(30)16-38(14-20,15-21)34(40(43,44)36(53)54)57-32(50)26-8-24(46)9-27(47)29(26)48/h1-2,8-10,17-22,30,33-34,48H,3-7,11-16H2,(H,51,52)(H,53,54)
InChIKeyXGMVARHSPADQOF-UHFFFAOYSA-N
XLogP9.19
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.45
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid?
The IUPAC name of 3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid (CID 156523229) is 3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid is O=C(OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)O)c1ccc(I)cc1OC1C2CC3CC1CC(C(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)O)(C3)C2.
What is the InChIKey of 3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid?
The InChIKey is XGMVARHSPADQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F4I3O10/c41-39(42,35(51)52)33(37-11-17-3-18(12-37)5-19(4-17)13-37)56-31(49)25-2-1-23(45)10-28(25)55-30-21-6-20-7-22(30)16-38(14-20,15-21)34(40(43,44)36(53)54)57-32(50)26-8-24(46)9-27(47)29(26)48/h1-2,8-10,17-22,30,33-34,48H,3-7,11-16H2,(H,51,52)(H,53,54).
What are the key properties of 3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid?
3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid has a molecular weight of 1136.45 g/mol, XLogP of 9.19, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-3-[2-[[5-[2-carboxy-2,2-difluoro-1-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl]-2-adamantyl]oxy]-4-iodobenzoyl]oxy-2,2-difluoropropanoic acid is sourced from PubChem (CID 156523229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).