dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate

C22H18I2N2O4 — CID 10438979

IUPACdimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccc(I)cc2)c(Nc2ccc(I)cc2)cc1C(=O)OC
InChIInChI=1S/C22H18I2N2O4/c1-29-21(27)17-11-19(25-15-7-3-13(23)4-8-15)20(12-18(17)22(28)30-2)26-16-9-5-14(24)6-10-16/h3-12,25-26H,1-2H3
InChIKeyUPYPRSKIQILTKB-UHFFFAOYSA-N
MW628.20 g/mol
LogP5.96
Rot. Bonds6

About dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate

dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate (PubChem CID 10438979) has the molecular formula C22H18I2N2O4 and a molecular weight of 628.20 g/mol. Its IUPAC name is dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate
PubChem CID10438979
Molecular FormulaC22H18I2N2O4
Molecular Weight628.20 g/mol
Exact Mass627.94
IUPAC Namedimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccc(I)cc2)c(Nc2ccc(I)cc2)cc1C(=O)OC
InChIInChI=1S/C22H18I2N2O4/c1-29-21(27)17-11-19(25-15-7-3-13(23)4-8-15)20(12-18(17)22(28)30-2)26-16-9-5-14(24)6-10-16/h3-12,25-26H,1-2H3
InChIKeyUPYPRSKIQILTKB-UHFFFAOYSA-N
XLogP5.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.20
LogP ≤ 55.96
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

dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
CID 59019297
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
methyl 2-fluoro-5-iodobenzoate
CID 24820379
dimethyl 2,2-bis(4-iodoanilino)propanedioate
CID 13331486
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
CID 43778955
methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate
CID 22076471
5-amino-2-(4-iodoanilino)-N-propan-2-ylbenzamide
CID 100646099
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate (CID 10438979) is dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate is COC(=O)c1cc(Nc2ccc(I)cc2)c(Nc2ccc(I)cc2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate?
The InChIKey is UPYPRSKIQILTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18I2N2O4/c1-29-21(27)17-11-19(25-15-7-3-13(23)4-8-15)20(12-18(17)22(28)30-2)26-16-9-5-14(24)6-10-16/h3-12,25-26H,1-2H3.
What are the key properties of dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate?
dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate has a molecular weight of 628.20 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate is sourced from PubChem (CID 10438979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).