ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate

C17H11I2NO4 — CID 168517610

IUPACethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate
SMILESCCOC(=O)c1cc(I)c(N2C(=O)c3ccccc3C2=O)c(I)c1
InChIInChI=1S/C17H11I2NO4/c1-2-24-17(23)9-7-12(18)14(13(19)8-9)20-15(21)10-5-3-4-6-11(10)16(20)22/h3-8H,2H2,1H3
InChIKeyMTHUFLDLRSBKLB-UHFFFAOYSA-N
MW547.09 g/mol
LogP3.87
Rot. Bonds3

About ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate

ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate (PubChem CID 168517610) has the molecular formula C17H11I2NO4 and a molecular weight of 547.09 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate
PubChem CID168517610
Molecular FormulaC17H11I2NO4
Molecular Weight547.09 g/mol
Exact Mass546.88
IUPAC Nameethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate
SMILESCCOC(=O)c1cc(I)c(N2C(=O)c3ccccc3C2=O)c(I)c1
InChIInChI=1S/C17H11I2NO4/c1-2-24-17(23)9-7-12(18)14(13(19)8-9)20-15(21)10-5-3-4-6-11(10)16(20)22/h3-8H,2H2,1H3
InChIKeyMTHUFLDLRSBKLB-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.09
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate
CID 174484074
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
ethyl benzoate;toluene
CID 23150750
ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate
CID 19588037
CID 158970570
CID 158970570
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl fluoranthene-2-carboxylate
CID 158100580
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate
CID 7972427
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate?
The IUPAC name of ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate (CID 168517610) is ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate.
What is the SMILES notation for ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate?
The canonical SMILES for ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate is CCOC(=O)c1cc(I)c(N2C(=O)c3ccccc3C2=O)c(I)c1.
What is the InChIKey of ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate?
The InChIKey is MTHUFLDLRSBKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11I2NO4/c1-2-24-17(23)9-7-12(18)14(13(19)8-9)20-15(21)10-5-3-4-6-11(10)16(20)22/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate?
ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate has a molecular weight of 547.09 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate is sourced from PubChem (CID 168517610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).