4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid

C16H11Cl2NO4 — CID 2732170

IUPAC4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO4/c17-10-5-6-13(11(18)9-10)23-14-4-2-1-3-12(14)19-15(20)7-8-16(21)22/h1-9H,(H,19,20)(H,21,22)
InChIKeyUXSDKTQGIRAEJG-UHFFFAOYSA-N
MW352.17 g/mol
LogP4.36
Rot. Bonds5

About 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid

4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid (PubChem CID 2732170) has the molecular formula C16H11Cl2NO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
PubChem CID2732170
Molecular FormulaC16H11Cl2NO4
Molecular Weight352.17 g/mol
Exact Mass351.01
IUPAC Name4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO4/c17-10-5-6-13(11(18)9-10)23-14-4-2-1-3-12(14)19-15(20)7-8-16(21)22/h1-9H,(H,19,20)(H,21,22)
InChIKeyUXSDKTQGIRAEJG-UHFFFAOYSA-N
XLogP4.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 25251032
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(Z)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoic acid
CID 18877712
(E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide
CID 2799879
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
N-[4-chloro-2-[[2-(2,4-dichlorophenoxy)anilino]methyl]phenyl]acetamide
CID 42613873
(E)-4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 710513
(E)-N-[2-(2-chlorophenoxy)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 26764102
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 2803499
N-[2-(2,4-dichlorophenoxy)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 163527402
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid (CID 2732170) is 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid?
The InChIKey is UXSDKTQGIRAEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO4/c17-10-5-6-13(11(18)9-10)23-14-4-2-1-3-12(14)19-15(20)7-8-16(21)22/h1-9H,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid?
4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid has a molecular weight of 352.17 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2732170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).