dimethyl 2,2-bis(4-iodoanilino)propanedioate

C17H16I2N2O4 — CID 13331486

IUPACdimethyl 2,2-bis(4-iodoanilino)propanedioate
SMILESCOC(=O)C(Nc1ccc(I)cc1)(Nc1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C17H16I2N2O4/c1-24-15(22)17(16(23)25-2,20-13-7-3-11(18)4-8-13)21-14-9-5-12(19)6-10-14/h3-10,20-21H,1-2H3
InChIKeyOIZRIVDJEKGEEC-UHFFFAOYSA-N
MW566.13 g/mol
LogP3.46
Rot. Bonds6

About dimethyl 2,2-bis(4-iodoanilino)propanedioate

dimethyl 2,2-bis(4-iodoanilino)propanedioate (PubChem CID 13331486) has the molecular formula C17H16I2N2O4 and a molecular weight of 566.13 g/mol. Its IUPAC name is dimethyl 2,2-bis(4-iodoanilino)propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis(4-iodoanilino)propanedioate
PubChem CID13331486
Molecular FormulaC17H16I2N2O4
Molecular Weight566.13 g/mol
Exact Mass565.92
IUPAC Namedimethyl 2,2-bis(4-iodoanilino)propanedioate
SMILESCOC(=O)C(Nc1ccc(I)cc1)(Nc1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C17H16I2N2O4/c1-24-15(22)17(16(23)25-2,20-13-7-3-11(18)4-8-13)21-14-9-5-12(19)6-10-14/h3-10,20-21H,1-2H3
InChIKeyOIZRIVDJEKGEEC-UHFFFAOYSA-N
XLogP3.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.13
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-difluoro-2-(4-iodophenyl)acetate
CID 71045669
methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate
CID 43787152
N-(4-iodophenyl)acetamide
CID 12147
dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate
CID 10438979
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572
methyl 2-ethyl-2-(4-methylanilino)butanoate
CID 54889628
2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid
CID 174648599
[2-(4-iodoanilino)-2-oxoethyl] 2-methoxyacetate
CID 8018922
methyl 1-(4-iodoanilino)cyclopropane-1-carboxylate
CID 90299079
N-(4-tert-butylphenyl)-N'-(4-iodophenyl)oxamide
CID 108529818
N-(4-iodophenyl)-2-(2-methoxyethylamino)acetamide
CID 54819702
1-(cyclopropylmethyl)-3-(4-iodophenyl)urea
CID 47032047

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis(4-iodoanilino)propanedioate?
The IUPAC name of dimethyl 2,2-bis(4-iodoanilino)propanedioate (CID 13331486) is dimethyl 2,2-bis(4-iodoanilino)propanedioate.
What is the SMILES notation for dimethyl 2,2-bis(4-iodoanilino)propanedioate?
The canonical SMILES for dimethyl 2,2-bis(4-iodoanilino)propanedioate is COC(=O)C(Nc1ccc(I)cc1)(Nc1ccc(I)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis(4-iodoanilino)propanedioate?
The InChIKey is OIZRIVDJEKGEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16I2N2O4/c1-24-15(22)17(16(23)25-2,20-13-7-3-11(18)4-8-13)21-14-9-5-12(19)6-10-14/h3-10,20-21H,1-2H3.
What are the key properties of dimethyl 2,2-bis(4-iodoanilino)propanedioate?
dimethyl 2,2-bis(4-iodoanilino)propanedioate has a molecular weight of 566.13 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis(4-iodoanilino)propanedioate is sourced from PubChem (CID 13331486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).