1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate

C15H16INO5 — CID 4986163

IUPAC1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C15H16INO5/c1-3-21-14(19)6-7-15(20)22-9-13(18)17-12-5-4-11(16)8-10(12)2/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyLHOXWWNKRVBAIE-UHFFFAOYSA-N
MW417.20 g/mol
LogP2.20
Rot. Bonds6

About 1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate

1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate (PubChem CID 4986163) has the molecular formula C15H16INO5 and a molecular weight of 417.20 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
PubChem CID4986163
Molecular FormulaC15H16INO5
Molecular Weight417.20 g/mol
Exact Mass417.01
IUPAC Name1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C15H16INO5/c1-3-21-14(19)6-7-15(20)22-9-13(18)17-12-5-4-11(16)8-10(12)2/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyLHOXWWNKRVBAIE-UHFFFAOYSA-N
XLogP2.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.20
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627070
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538432
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3498018
2-[2-(4-iodo-2-methylanilino)-2-oxoethoxy]acetic acid
CID 60708310
N-(4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604433
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851792
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23986800
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2344631
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate (CID 4986163) is 1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate is CCOC(=O)C=CC(=O)OCC(=O)Nc1ccc(I)cc1C.
What is the InChIKey of 1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate?
The InChIKey is LHOXWWNKRVBAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO5/c1-3-21-14(19)6-7-15(20)22-9-13(18)17-12-5-4-11(16)8-10(12)2/h4-8H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate?
1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate has a molecular weight of 417.20 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate is sourced from PubChem (CID 4986163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).