[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate

C28H22I4N2O6 — CID 4656674

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
SMILESCC(C)CC(C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
InChIInChI=1S/C28H22I4N2O6/c1-14(2)12-18(34-26(36)20-21(27(34)37)23(30)25(32)24(31)22(20)29)28(38)39-13-19(35)33-15-8-10-17(11-9-15)40-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,33,35)
InChIKeyGUZJXJABOKNTMJ-UHFFFAOYSA-N
MW990.11 g/mol
LogP7.09
Rot. Bonds9

About [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate

[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 4656674) has the molecular formula C28H22I4N2O6 and a molecular weight of 990.11 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
PubChem CID4656674
Molecular FormulaC28H22I4N2O6
Molecular Weight990.11 g/mol
Exact Mass989.77
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
SMILESCC(C)CC(C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
InChIInChI=1S/C28H22I4N2O6/c1-14(2)12-18(34-26(36)20-21(27(34)37)23(30)25(32)24(31)22(20)29)28(38)39-13-19(35)33-15-8-10-17(11-9-15)40-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,33,35)
InChIKeyGUZJXJABOKNTMJ-UHFFFAOYSA-N
XLogP7.09
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.11
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 22693900
[2-(2-fluoroanilino)-2-oxoethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99655875
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99655861
[2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99655877
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99657322
[2-oxo-2-(4-phenoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2346308
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 22693902
[2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate
CID 4617936
[2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate
CID 4617793
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 41014657
[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789874
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4127738

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate (CID 4656674) is [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate is CC(C)CC(C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?
The InChIKey is GUZJXJABOKNTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22I4N2O6/c1-14(2)12-18(34-26(36)20-21(27(34)37)23(30)25(32)24(31)22(20)29)28(38)39-13-19(35)33-15-8-10-17(11-9-15)40-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,33,35).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 990.11 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 4656674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).