2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate

C25H16F4I3O6- — CID 153467991

IUPAC2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C25H17F4I3O6/c26-15-14(21(33)34)16(27)18(29)20(17(15)28)37-23(36)24-4-9-1-10(5-24)7-25(6-9,8-24)38-22(35)12-2-11(30)3-13(31)19(12)32/h2-3,9-10H,1,4-8H2,(H,33,34)/p-1
InChIKeyKDKYVHWKOOQZAE-UHFFFAOYSA-M
MW869.10 g/mol
LogP5.52
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate

2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate (PubChem CID 153467991) has the molecular formula C25H16F4I3O6- and a molecular weight of 869.10 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate
PubChem CID153467991
Molecular FormulaC25H16F4I3O6-
Molecular Weight869.10 g/mol
Exact Mass868.80
IUPAC Name2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C25H17F4I3O6/c26-15-14(21(33)34)16(27)18(29)20(17(15)28)37-23(36)24-4-9-1-10(5-24)7-25(6-9,8-24)38-22(35)12-2-11(30)3-13(31)19(12)32/h2-3,9-10H,1,4-8H2,(H,33,34)/p-1
InChIKeyKDKYVHWKOOQZAE-UHFFFAOYSA-M
XLogP5.52
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.10
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-Adamantyl)-4-methoxybenzoyl]oxy-3-fluorobenzoic acid
CID 9845247
4-[3-(1-Adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
CID 10224185
(2-Fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
CID 14852488
Allyl 4-[3-(1-adamantyl)-4-methoxybenzoyloxy-]2-fluorobenzoate
CID 14852489
[4-Prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate
CID 14852498
(4-Prop-2-enoxycarbonylphenyl) 5-(1-adamantyl)-2-fluoro-4-methoxybenzoate
CID 14852516
4-[5-(1-Adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid
CID 14852517
[2-Fluoro-4-(4-phenylmethoxyphenyl)phenyl] 4-phenylmethoxybenzoate
CID 20586864
(3,4,5-Trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 20638167
(3,4,5-Trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 20638168
(3,4,5-Trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 20638169
(3,4,5-Trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 20638170

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate (CID 153467991) is 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate is O=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)(C3)C2)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate?
The InChIKey is KDKYVHWKOOQZAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17F4I3O6/c26-15-14(21(33)34)16(27)18(29)20(17(15)28)37-23(36)24-4-9-1-10(5-24)7-25(6-9,8-24)38-22(35)12-2-11(30)3-13(31)19(12)32/h2-3,9-10H,1,4-8H2,(H,33,34)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate?
2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate has a molecular weight of 869.10 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate is sourced from PubChem (CID 153467991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).