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

C21H19I3N2O7 — CID 19422759

IUPAC1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
SMILESCC(=O)Nc1c(I)c(C(=O)OC(C)OC(=O)Oc2ccccc2)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C21H19I3N2O7/c1-10(27)25-18-15(22)14(16(23)19(17(18)24)26(4)11(2)28)20(29)31-12(3)32-21(30)33-13-8-6-5-7-9-13/h5-9,12H,1-4H3,(H,25,27)
InChIKeyCSWZOWPFIWVZTN-UHFFFAOYSA-N
MW792.10 g/mol
LogP5.16
Rot. Bonds6

About 1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate

1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate (PubChem CID 19422759) has the molecular formula C21H19I3N2O7 and a molecular weight of 792.10 g/mol. Its IUPAC name is 1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
PubChem CID19422759
Molecular FormulaC21H19I3N2O7
Molecular Weight792.10 g/mol
Exact Mass791.83
IUPAC Name1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
SMILESCC(=O)Nc1c(I)c(C(=O)OC(C)OC(=O)Oc2ccccc2)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C21H19I3N2O7/c1-10(27)25-18-15(22)14(16(23)19(17(18)24)26(4)11(2)28)20(29)31-12(3)32-21(30)33-13-8-6-5-7-9-13/h5-9,12H,1-4H3,(H,25,27)
InChIKeyCSWZOWPFIWVZTN-UHFFFAOYSA-N
XLogP5.16
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.10
LogP ≤ 55.16
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

phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
CID 19422758
[4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
CID 153464190
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
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
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
phenyl (2S)-2-methoxypropanoate
CID 12621314
1-[N-(1-methoxyethyl)anilino]ethyl phenyl carbonate
CID 21419953
diphenyl carbonate;ethane;molecular iodine
CID 159087497
phenyl 2-(hydroxyamino)propanoate
CID 88707618

Frequently Asked Questions

What is the IUPAC name of 1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
The IUPAC name of 1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate (CID 19422759) is 1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate.
What is the SMILES notation for 1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
The canonical SMILES for 1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate is CC(=O)Nc1c(I)c(C(=O)OC(C)OC(=O)Oc2ccccc2)c(I)c(N(C)C(C)=O)c1I.
What is the InChIKey of 1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
The InChIKey is CSWZOWPFIWVZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19I3N2O7/c1-10(27)25-18-15(22)14(16(23)19(17(18)24)26(4)11(2)28)20(29)31-12(3)32-21(30)33-13-8-6-5-7-9-13/h5-9,12H,1-4H3,(H,25,27).
What are the key properties of 1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate has a molecular weight of 792.10 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate is sourced from PubChem (CID 19422759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).