[2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate

C22H24ClI3N2O11 — CID 87689030

IUPAC[2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(=O)N(C(=O)N(C)CC(O)CO)c1c(I)cc(I)c(C(=O)Cl)c1I
InChIInChI=1S/C22H24ClI3N2O11/c1-9(30)37-8-15(38-10(2)31)19(39-11(3)32)21(35)28(22(36)27(4)6-12(33)7-29)18-14(25)5-13(24)16(17(18)26)20(23)34/h5,12,15,19,29,33H,6-8H2,1-4H3
InChIKeyAVOQNYCMULGJQO-UHFFFAOYSA-N
MW908.60 g/mol
LogP2.04
Rot. Bonds11

About [2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate

[2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate (PubChem CID 87689030) has the molecular formula C22H24ClI3N2O11 and a molecular weight of 908.60 g/mol. Its IUPAC name is [2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate
PubChem CID87689030
Molecular FormulaC22H24ClI3N2O11
Molecular Weight908.60 g/mol
Exact Mass907.82
IUPAC Name[2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(=O)N(C(=O)N(C)CC(O)CO)c1c(I)cc(I)c(C(=O)Cl)c1I
InChIInChI=1S/C22H24ClI3N2O11/c1-9(30)37-8-15(38-10(2)31)19(39-11(3)32)21(35)28(22(36)27(4)6-12(33)7-29)18-14(25)5-13(24)16(17(18)26)20(23)34/h5,12,15,19,29,33H,6-8H2,1-4H3
InChIKeyAVOQNYCMULGJQO-UHFFFAOYSA-N
XLogP2.04
TPSA177.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.60
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate
CID 87147237
3-(diethylamino)-2,4,6-triiodobenzoyl chloride
CID 175364773
N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide
CID 141409901
2,3,4-triacetyloxybutanoic acid
CID 77215762
3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide
CID 12940863
3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid
CID 151425564
[2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate
CID 173249334
3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide
CID 57040132
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-iodoanilino)-5-oxopentyl] acetate
CID 97354466
[2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate
CID 4529853
copper;2,3-dihydroxypropyl acetate
CID 175414462
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate?
The IUPAC name of [2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate (CID 87689030) is [2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(=O)N(C(=O)N(C)CC(O)CO)c1c(I)cc(I)c(C(=O)Cl)c1I.
What is the InChIKey of [2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate?
The InChIKey is AVOQNYCMULGJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClI3N2O11/c1-9(30)37-8-15(38-10(2)31)19(39-11(3)32)21(35)28(22(36)27(4)6-12(33)7-29)18-14(25)5-13(24)16(17(18)26)20(23)34/h5,12,15,19,29,33H,6-8H2,1-4H3.
What are the key properties of [2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate?
[2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate has a molecular weight of 908.60 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate is sourced from PubChem (CID 87689030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).