5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride

C26H10Cl4I6N2O7 — CID 150827966

IUPAC5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1c(I)c(NC(=O)C(OCc2ccccc2)C(=O)Nc2c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c2I)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C26H10Cl4I6N2O7/c27-21(39)8-12(31)9(22(28)40)15(34)18(14(8)33)37-25(43)20(45-6-7-4-2-1-3-5-7)26(44)38-19-16(35)10(23(29)41)13(32)11(17(19)36)24(30)42/h1-5,20H,6H2,(H,37,43)(H,38,44)
InChIKeyKLIHQSKYVHMUEF-UHFFFAOYSA-N
MW1365.61 g/mol
LogP8.99
Rot. Bonds11

About 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride

5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride (PubChem CID 150827966) has the molecular formula C26H10Cl4I6N2O7 and a molecular weight of 1365.61 g/mol. Its IUPAC name is 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
PubChem CID150827966
Molecular FormulaC26H10Cl4I6N2O7
Molecular Weight1365.61 g/mol
Exact Mass1363.35
IUPAC Name5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1c(I)c(NC(=O)C(OCc2ccccc2)C(=O)Nc2c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c2I)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C26H10Cl4I6N2O7/c27-21(39)8-12(31)9(22(28)40)15(34)18(14(8)33)37-25(43)20(45-6-7-4-2-1-3-5-7)26(44)38-19-16(35)10(23(29)41)13(32)11(17(19)36)24(30)42/h1-5,20H,6H2,(H,37,43)(H,38,44)
InChIKeyKLIHQSKYVHMUEF-UHFFFAOYSA-N
XLogP8.99
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.61
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride with MolForge

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Related Compounds

3-oxo-2-phenylmethoxybutanoyl chloride
CID 175519771
5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
CID 151786236
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
benzyl carbonochloridate
CID 10387
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
(2R)-2-amino-2-phenylmethoxyacetamide
CID 129192787
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
N-[4-(hydroxymethyl)phenyl]-2-phenylmethoxypropanamide
CID 64792798
2-chloro-3-oxo-3-phenyl-N-phenylmethoxypropanamide
CID 10380279
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
[2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate
CID 88753858
(2R,3R)-2,3-bis(phenylmethoxy)-N,N'-bis(prop-2-enyl)butanediamide
CID 70218763

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
The IUPAC name of 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride (CID 150827966) is 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
The canonical SMILES for 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride is O=C(Cl)c1c(I)c(NC(=O)C(OCc2ccccc2)C(=O)Nc2c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c2I)c(I)c(C(=O)Cl)c1I.
What is the InChIKey of 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
The InChIKey is KLIHQSKYVHMUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10Cl4I6N2O7/c27-21(39)8-12(31)9(22(28)40)15(34)18(14(8)33)37-25(43)20(45-6-7-4-2-1-3-5-7)26(44)38-19-16(35)10(23(29)41)13(32)11(17(19)36)24(30)42/h1-5,20H,6H2,(H,37,43)(H,38,44).
What are the key properties of 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride has a molecular weight of 1365.61 g/mol, XLogP of 8.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-3-oxo-2-phenylmethoxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 150827966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).