phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate

C20H17I3N2O7 — CID 19422758

IUPACphenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
SMILESCC(=O)Nc1c(I)c(C(=O)OCOC(=O)Oc2ccccc2)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C20H17I3N2O7/c1-10(26)24-17-14(21)13(15(22)18(16(17)23)25(3)11(2)27)19(28)30-9-31-20(29)32-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,24,26)
InChIKeyYQISJSIEHKGSLM-UHFFFAOYSA-N
MW778.07 g/mol
LogP4.77
Rot. Bonds6

About phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate

phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate (PubChem CID 19422758) has the molecular formula C20H17I3N2O7 and a molecular weight of 778.07 g/mol. Its IUPAC name is phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate.

Molecular Properties

Compound Namephenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
PubChem CID19422758
Molecular FormulaC20H17I3N2O7
Molecular Weight778.07 g/mol
Exact Mass777.82
IUPAC Namephenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
SMILESCC(=O)Nc1c(I)c(C(=O)OCOC(=O)Oc2ccccc2)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C20H17I3N2O7/c1-10(26)24-17-14(21)13(15(22)18(16(17)23)25(3)11(2)27)19(28)30-9-31-20(29)32-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,24,26)
InChIKeyYQISJSIEHKGSLM-UHFFFAOYSA-N
XLogP4.77
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.07
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
CID 19422759
[4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
CID 153464190
2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid
CID 12797212
3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
CID 21438031
[4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium
CID 153464214
(dimethylamino)methyl phenyl carbonate
CID 59882405
calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173066452
3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid
CID 173450952
diphenyl carbonate;ethane;molecular iodine
CID 159087497
[2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 18991470
diphenyl carbonate;phenyl acetate
CID 90936233
dimethyl carbonate;methyl phenyl carbonate
CID 70311897

Frequently Asked Questions

What is the IUPAC name of phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
The IUPAC name of phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate (CID 19422758) is phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate.
What is the SMILES notation for phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
The canonical SMILES for phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate is CC(=O)Nc1c(I)c(C(=O)OCOC(=O)Oc2ccccc2)c(I)c(N(C)C(C)=O)c1I.
What is the InChIKey of phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
The InChIKey is YQISJSIEHKGSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17I3N2O7/c1-10(26)24-17-14(21)13(15(22)18(16(17)23)25(3)11(2)27)19(28)30-9-31-20(29)32-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,24,26).
What are the key properties of phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate has a molecular weight of 778.07 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate is sourced from PubChem (CID 19422758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).