dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate

C15H16INO6 — CID 168566438

IUPACdimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate
SMILESCCOC(=O)c1cc(I)ccc1N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C15H16INO6/c1-4-23-14(19)10-7-9(16)5-6-11(10)17-12(15(20)22-3)8-13(18)21-2/h5-8,17H,4H2,1-3H3/b12-8+
InChIKeyRUAYMPXWZKZPFJ-XYOKQWHBSA-N
MW433.20 g/mol
LogP2.11
Rot. Bonds6

About dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate

dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate (PubChem CID 168566438) has the molecular formula C15H16INO6 and a molecular weight of 433.20 g/mol. Its IUPAC name is dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate
PubChem CID168566438
Molecular FormulaC15H16INO6
Molecular Weight433.20 g/mol
Exact Mass433.00
IUPAC Namedimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate
SMILESCCOC(=O)c1cc(I)ccc1N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C15H16INO6/c1-4-23-14(19)10-7-9(16)5-6-11(10)17-12(15(20)22-3)8-13(18)21-2/h5-8,17H,4H2,1-3H3/b12-8+
InChIKeyRUAYMPXWZKZPFJ-XYOKQWHBSA-N
XLogP2.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.20
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate
CID 168567846
dimethyl (E)-2-(4-chloro-5-ethoxycarbonyl-2-fluoroanilino)but-2-enedioate
CID 168570203
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate
CID 169337413
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate
CID 168569460
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate (CID 168566438) is dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate is CCOC(=O)c1cc(I)ccc1N/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate?
The InChIKey is RUAYMPXWZKZPFJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H16INO6/c1-4-23-14(19)10-7-9(16)5-6-11(10)17-12(15(20)22-3)8-13(18)21-2/h5-8,17H,4H2,1-3H3/b12-8+.
What are the key properties of dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate?
dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate has a molecular weight of 433.20 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate is sourced from PubChem (CID 168566438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).