[2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate

C22H22ClI3N2O9 — CID 87147237

IUPAC[2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate
SMILESC=CCN(C)C(=O)c1cc(N(I)C(=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C22H22ClI3N2O9/c1-6-7-27(5)21(33)13-8-14(18(25)16(17(13)24)20(23)32)28(26)22(34)19(37-12(4)31)15(36-11(3)30)9-35-10(2)29/h6,8,15,19H,1,7,9H2,2-5H3
InChIKeyDPJALAAQMZQSLT-UHFFFAOYSA-N
MW874.59 g/mol
LogP3.64
Rot. Bonds11

About [2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate

[2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate (PubChem CID 87147237) has the molecular formula C22H22ClI3N2O9 and a molecular weight of 874.59 g/mol. Its IUPAC name is [2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate
PubChem CID87147237
Molecular FormulaC22H22ClI3N2O9
Molecular Weight874.59 g/mol
Exact Mass873.81
IUPAC Name[2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate
SMILESC=CCN(C)C(=O)c1cc(N(I)C(=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C22H22ClI3N2O9/c1-6-7-27(5)21(33)13-8-14(18(25)16(17(13)24)20(23)32)28(26)22(34)19(37-12(4)31)15(36-11(3)30)9-35-10(2)29/h6,8,15,19H,1,7,9H2,2-5H3
InChIKeyDPJALAAQMZQSLT-UHFFFAOYSA-N
XLogP3.64
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500874.59
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate?
The IUPAC name of [2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate (CID 87147237) is [2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate is C=CCN(C)C(=O)c1cc(N(I)C(=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c(I)c(C(=O)Cl)c1I.
What is the InChIKey of [2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate?
The InChIKey is DPJALAAQMZQSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClI3N2O9/c1-6-7-27(5)21(33)13-8-14(18(25)16(17(13)24)20(23)32)28(26)22(34)19(37-12(4)31)15(36-11(3)30)9-35-10(2)29/h6,8,15,19H,1,7,9H2,2-5H3.
What are the key properties of [2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate?
[2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate has a molecular weight of 874.59 g/mol, XLogP of 3.64, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-4-[3-carbonochloridoyl-N,2,4-triiodo-5-[methyl(prop-2-enyl)carbamoyl]anilino]-4-oxobutyl] acetate is sourced from PubChem (CID 87147237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).