[2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate

C16H14ClI3N2O7 — CID 18960290

IUPAC[2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate
SMILESCNC(=O)c1c(I)c(NC(=O)C(COC(C)=O)OC(C)=O)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C16H14ClI3N2O7/c1-5(23)28-4-7(29-6(2)24)15(26)22-13-11(19)8(14(17)25)10(18)9(12(13)20)16(27)21-3/h7H,4H2,1-3H3,(H,21,27)(H,22,26)
InChIKeyBIQWUFGTMXJVID-UHFFFAOYSA-N
MW762.46 g/mol
LogP2.67
Rot. Bonds7

About [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate

[2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate (PubChem CID 18960290) has the molecular formula C16H14ClI3N2O7 and a molecular weight of 762.46 g/mol. Its IUPAC name is [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate
PubChem CID18960290
Molecular FormulaC16H14ClI3N2O7
Molecular Weight762.46 g/mol
Exact Mass761.76
IUPAC Name[2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate
SMILESCNC(=O)c1c(I)c(NC(=O)C(COC(C)=O)OC(C)=O)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C16H14ClI3N2O7/c1-5(23)28-4-7(29-6(2)24)15(26)22-13-11(19)8(14(17)25)10(18)9(12(13)20)16(27)21-3/h7H,4H2,1-3H3,(H,21,27)(H,22,26)
InChIKeyBIQWUFGTMXJVID-UHFFFAOYSA-N
XLogP2.67
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate?
The IUPAC name of [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate (CID 18960290) is [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate is CNC(=O)c1c(I)c(NC(=O)C(COC(C)=O)OC(C)=O)c(I)c(C(=O)Cl)c1I.
What is the InChIKey of [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate?
The InChIKey is BIQWUFGTMXJVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClI3N2O7/c1-5(23)28-4-7(29-6(2)24)15(26)22-13-11(19)8(14(17)25)10(18)9(12(13)20)16(27)21-3/h7H,4H2,1-3H3,(H,21,27)(H,22,26).
What are the key properties of [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate?
[2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate has a molecular weight of 762.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[3-carbonochloridoyl-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate is sourced from PubChem (CID 18960290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).