[2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate

C20H17I3N2O6 — CID 18991470

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2c(I)c(NC(C)=O)c(I)c(NC(C)=O)c2I)cc1
InChIInChI=1S/C20H17I3N2O6/c1-9(26)24-18-15(21)14(16(22)19(17(18)23)25-10(2)27)20(29)31-8-13(28)11-4-6-12(30-3)7-5-11/h4-7H,8H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyGPYDOOCJWTUYPY-UHFFFAOYSA-N
MW762.08 g/mol
LogP4.47
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate (PubChem CID 18991470) has the molecular formula C20H17I3N2O6 and a molecular weight of 762.08 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
PubChem CID18991470
Molecular FormulaC20H17I3N2O6
Molecular Weight762.08 g/mol
Exact Mass761.82
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2c(I)c(NC(C)=O)c(I)c(NC(C)=O)c2I)cc1
InChIInChI=1S/C20H17I3N2O6/c1-9(26)24-18-15(21)14(16(22)19(17(18)23)25-10(2)27)20(29)31-8-13(28)11-4-6-12(30-3)7-5-11/h4-7H,8H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyGPYDOOCJWTUYPY-UHFFFAOYSA-N
XLogP4.47
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.08
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786608
3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate
CID 175383206
[2-(4-ethylphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 902766
[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 23362642
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346667
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133621
[2-(4-acetamidophenyl)-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34506353
[2-(4-methoxyphenyl)-2-oxoethyl] N-phenylcarbamate
CID 58710916
[2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834012
[2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate
CID 70980265
[2-(4-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385740
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate (CID 18991470) is [2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate is COc1ccc(C(=O)COC(=O)c2c(I)c(NC(C)=O)c(I)c(NC(C)=O)c2I)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
The InChIKey is GPYDOOCJWTUYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17I3N2O6/c1-9(26)24-18-15(21)14(16(22)19(17(18)23)25-10(2)27)20(29)31-8-13(28)11-4-6-12(30-3)7-5-11/h4-7H,8H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate has a molecular weight of 762.08 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 18991470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).