diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate

C14H14Cl2INO4 — CID 88680000

IUPACdiethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(I)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H14Cl2INO4/c1-3-21-13(19)11(14(20)22-4-2)12(17)18-10-7-8(15)5-6-9(10)16/h5-7,18H,3-4H2,1-2H3
InChIKeySICJHPNEAHKHIZ-UHFFFAOYSA-N
MW458.08 g/mol
LogP4.18
Rot. Bonds6

About diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate

diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate (PubChem CID 88680000) has the molecular formula C14H14Cl2INO4 and a molecular weight of 458.08 g/mol. Its IUPAC name is diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate
PubChem CID88680000
Molecular FormulaC14H14Cl2INO4
Molecular Weight458.08 g/mol
Exact Mass456.93
IUPAC Namediethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(I)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H14Cl2INO4/c1-3-21-13(19)11(14(20)22-4-2)12(17)18-10-7-8(15)5-6-9(10)16/h5-7,18H,3-4H2,1-2H3
InChIKeySICJHPNEAHKHIZ-UHFFFAOYSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.08
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate
CID 96542158
ethyl (2E)-2-[(2,4-dichlorophenyl)hydrazinylidene]-2-iodoacetate
CID 24873970
ethyl N-(5-chloro-2-iodophenyl)carbamate
CID 22490681
(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate
CID 134098750
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928794
dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate
CID 100974539
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651
(2-amino-2-ethylbutyl) N-(2,5-dichlorophenyl)carbamate
CID 79337552
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
2-hydroxyethyl N-(2,5-dichlorophenyl)carbamate
CID 79346256
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659765

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate?
The IUPAC name of diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate (CID 88680000) is diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(I)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate?
The InChIKey is SICJHPNEAHKHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2INO4/c1-3-21-13(19)11(14(20)22-4-2)12(17)18-10-7-8(15)5-6-9(10)16/h5-7,18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate?
diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate has a molecular weight of 458.08 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate is sourced from PubChem (CID 88680000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).