2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate

C22H23I3N2O8 — CID 15813494

IUPAC2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESC=C(C)C(=O)OCC(COC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)OC(=O)C(=C)C
InChIInChI=1S/C22H23I3N2O8/c1-9(2)20(30)33-7-13(35-21(31)10(3)4)8-34-22(32)14-15(23)18(26-11(5)28)17(25)19(16(14)24)27-12(6)29/h13H,1,3,7-8H2,2,4-6H3,(H,26,28)(H,27,29)
InChIKeySOACSQWXJHNANF-UHFFFAOYSA-N
MW824.14 g/mol
LogP4.18
Rot. Bonds10

About 2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate

2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate (PubChem CID 15813494) has the molecular formula C22H23I3N2O8 and a molecular weight of 824.14 g/mol. Its IUPAC name is 2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate
PubChem CID15813494
Molecular FormulaC22H23I3N2O8
Molecular Weight824.14 g/mol
Exact Mass823.86
IUPAC Name2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESC=C(C)C(=O)OCC(COC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)OC(=O)C(=C)C
InChIInChI=1S/C22H23I3N2O8/c1-9(2)20(30)33-7-13(35-21(31)10(3)4)8-34-22(32)14-15(23)18(26-11(5)28)17(25)19(16(14)24)27-12(6)29/h13H,1,3,7-8H2,2,4-6H3,(H,26,28)(H,27,29)
InChIKeySOACSQWXJHNANF-UHFFFAOYSA-N
XLogP4.18
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500824.14
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate?
The IUPAC name of 2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate (CID 15813494) is 2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for 2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate?
The canonical SMILES for 2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate is C=C(C)C(=O)OCC(COC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)OC(=O)C(=C)C.
What is the InChIKey of 2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate?
The InChIKey is SOACSQWXJHNANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23I3N2O8/c1-9(2)20(30)33-7-13(35-21(31)10(3)4)8-34-22(32)14-15(23)18(26-11(5)28)17(25)19(16(14)24)27-12(6)29/h13H,1,3,7-8H2,2,4-6H3,(H,26,28)(H,27,29).
What are the key properties of 2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate?
2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate has a molecular weight of 824.14 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-methylprop-2-enoyloxy)propyl 3,5-diacetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 15813494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).