[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate

C113H96I18N6O36 — CID 158635052

IUPAC[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate
SMILESO=C(CCCCCCCCOC(=O)c1c(I)ccc(I)c1I)ON1C(=O)CCC1=O.O=C(CCCCCCOC(=O)c1c(I)ccc(I)c1I)ON1C(=O)CCC1=O.O=C(CCCCCOC(=O)c1c(I)ccc(I)c1I)ON1C(=O)CCC1=O.O=C(OC12CC3CC(C1)CC(C(=O)ON1C(=O)CCC1=O)(C3)C2)c1c(I)ccc(I)c1I.O=C(ON1C(=O)CCC1=O)c1ccc(OC(=O)c2c(I)ccc(I)c2I)cc1.O=C(ON1C(=O)CCC1=O)c1cccc(OC(=O)c2c(I)ccc(I)c2I)c1
InChIInChI=1S/C22H20I3NO6.C20H22I3NO6.2C18H10I3NO6.C18H18I3NO6.C17H16I3NO6/c23-13-1-2-14(24)18(25)17(13)19(29)31-22-8-11-5-12(9-22)7-21(6-11,10-22)20(30)32-26-15(27)3-4-16(26)28;21-13-8-9-14(22)19(23)18(13)20(28)29-12-6-4-2-1-3-5-7-17(27)30-24-15(25)10-11-16(24)26;19-11-5-6-12(20)16(21)15(11)18(26)27-10-3-1-9(2-4-10)17(25)28-22-13(23)7-8-14(22)24;19-11-4-5-12(20)16(21)15(11)18(26)27-10-3-1-2-9(8-10)17(25)28-22-13(23)6-7-14(22)24;19-11-6-7-12(20)17(21)16(11)18(26)27-10-4-2-1-3-5-15(25)28-22-13(23)8-9-14(22)24;18-10-5-6-11(19)16(20)15(10)17(25)26-9-3-1-2-4-14(24)27-21-12(22)7-8-13(21)23/h1-2,11-12H,3-10H2;8-9H,1-7,10-12H2;1-6H,7-8H2;1-5,8H,6-7H2;6-7H,1-5,8-10H2;5-6H,1-4,7-9H2
InChIKeyHZQZPHLNYXHSBC-UHFFFAOYSA-N
MW4398.29 g/mol
LogP25.52
Rot. Bonds40

About [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate

[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate (PubChem CID 158635052) has the molecular formula C113H96I18N6O36 and a molecular weight of 4398.29 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate
PubChem CID158635052
Molecular FormulaC113H96I18N6O36
Molecular Weight4398.29 g/mol
Exact Mass4396.87
IUPAC Name[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate
SMILESO=C(CCCCCCCCOC(=O)c1c(I)ccc(I)c1I)ON1C(=O)CCC1=O.O=C(CCCCCCOC(=O)c1c(I)ccc(I)c1I)ON1C(=O)CCC1=O.O=C(CCCCCOC(=O)c1c(I)ccc(I)c1I)ON1C(=O)CCC1=O.O=C(OC12CC3CC(C1)CC(C(=O)ON1C(=O)CCC1=O)(C3)C2)c1c(I)ccc(I)c1I.O=C(ON1C(=O)CCC1=O)c1ccc(OC(=O)c2c(I)ccc(I)c2I)cc1.O=C(ON1C(=O)CCC1=O)c1cccc(OC(=O)c2c(I)ccc(I)c2I)c1
InChIInChI=1S/C22H20I3NO6.C20H22I3NO6.2C18H10I3NO6.C18H18I3NO6.C17H16I3NO6/c23-13-1-2-14(24)18(25)17(13)19(29)31-22-8-11-5-12(9-22)7-21(6-11,10-22)20(30)32-26-15(27)3-4-16(26)28;21-13-8-9-14(22)19(23)18(13)20(28)29-12-6-4-2-1-3-5-7-17(27)30-24-15(25)10-11-16(24)26;19-11-5-6-12(20)16(21)15(11)18(26)27-10-3-1-9(2-4-10)17(25)28-22-13(23)7-8-14(22)24;19-11-4-5-12(20)16(21)15(11)18(26)27-10-3-1-2-9(8-10)17(25)28-22-13(23)6-7-14(22)24;19-11-6-7-12(20)17(21)16(11)18(26)27-10-4-2-1-3-5-15(25)28-22-13(23)8-9-14(22)24;18-10-5-6-11(19)16(20)15(10)17(25)26-9-3-1-2-4-14(24)27-21-12(22)7-8-13(21)23/h1-2,11-12H,3-10H2;8-9H,1-7,10-12H2;1-6H,7-8H2;1-5,8H,6-7H2;6-7H,1-5,8-10H2;5-6H,1-4,7-9H2
InChIKeyHZQZPHLNYXHSBC-UHFFFAOYSA-N
XLogP25.52
TPSA539.88 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds40
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004398.29
LogP ≤ 525.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate with MolForge

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Related Compounds

(2,5-Dioxopyrrolidin-1-yl) 4-(2,3,6-triiodobenzoyl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 5-(2,3,6-triiodobenzoyl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 6-(2,3,6-triiodobenzoyl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;bis((2,5-dioxopyrrolidin-1-yl) 4-(2,3,6-triiodobenzoyl)oxynaphthalene-1-carboxylate);(2,5-dioxopyrrolidin-1-yl) 6-(2,3,6-triiodobenzoyl)oxynaphthalene-2-carboxylate
CID 157087056

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate?
The IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate (CID 158635052) is [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate.
What is the SMILES notation for [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate?
The canonical SMILES for [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate is O=C(CCCCCCCCOC(=O)c1c(I)ccc(I)c1I)ON1C(=O)CCC1=O.O=C(CCCCCCOC(=O)c1c(I)ccc(I)c1I)ON1C(=O)CCC1=O.O=C(CCCCCOC(=O)c1c(I)ccc(I)c1I)ON1C(=O)CCC1=O.O=C(OC12CC3CC(C1)CC(C(=O)ON1C(=O)CCC1=O)(C3)C2)c1c(I)ccc(I)c1I.O=C(ON1C(=O)CCC1=O)c1ccc(OC(=O)c2c(I)ccc(I)c2I)cc1.O=C(ON1C(=O)CCC1=O)c1cccc(OC(=O)c2c(I)ccc(I)c2I)c1.
What is the InChIKey of [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate?
The InChIKey is HZQZPHLNYXHSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20I3NO6.C20H22I3NO6.2C18H10I3NO6.C18H18I3NO6.C17H16I3NO6/c23-13-1-2-14(24)18(25)17(13)19(29)31-22-8-11-5-12(9-22)7-21(6-11,10-22)20(30)32-26-15(27)3-4-16(26)28;21-13-8-9-14(22)19(23)18(13)20(28)29-12-6-4-2-1-3-5-7-17(27)30-24-15(25)10-11-16(24)26;19-11-5-6-12(20)16(21)15(11)18(26)27-10-3-1-9(2-4-10)17(25)28-22-13(23)7-8-14(22)24;19-11-4-5-12(20)16(21)15(11)18(26)27-10-3-1-2-9(8-10)17(25)28-22-13(23)6-7-14(22)24;19-11-6-7-12(20)17(21)16(11)18(26)27-10-4-2-1-3-5-15(25)28-22-13(23)8-9-14(22)24;18-10-5-6-11(19)16(20)15(10)17(25)26-9-3-1-2-4-14(24)27-21-12(22)7-8-13(21)23/h1-2,11-12H,3-10H2;8-9H,1-7,10-12H2;1-6H,7-8H2;1-5,8H,6-7H2;6-7H,1-5,8-10H2;5-6H,1-4,7-9H2.
What are the key properties of [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate?
[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate has a molecular weight of 4398.29 g/mol, XLogP of 25.52, 40 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] 2,3,6-triiodobenzoate;[7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptyl] 2,3,6-triiodobenzoate;[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 2,3,6-triiodobenzoate;[9-(2,5-dioxopyrrolidin-1-yl)oxy-9-oxononyl] 2,3,6-triiodobenzoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,3,6-triiodobenzoyl)oxyadamantane-1-carboxylate is sourced from PubChem (CID 158635052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).