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

C16H11Cl2NO4 — CID 25251032

IUPAC(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H11Cl2NO4/c17-10-1-6-14(13(18)9-10)23-12-4-2-11(3-5-12)19-15(20)7-8-16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-7-
InChIKeyFGSOGUFVJAZBNH-FPLPWBNLSA-N
MW352.17 g/mol
LogP4.36
Rot. Bonds5

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

(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid (PubChem CID 25251032) has the molecular formula C16H11Cl2NO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is (Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
PubChem CID25251032
Molecular FormulaC16H11Cl2NO4
Molecular Weight352.17 g/mol
Exact Mass351.01
IUPAC Name(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H11Cl2NO4/c17-10-1-6-14(13(18)9-10)23-12-4-2-11(3-5-12)19-15(20)7-8-16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-7-
InChIKeyFGSOGUFVJAZBNH-FPLPWBNLSA-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'}

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Related Compounds

4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 2732170
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
(2E,4E)-N-[4-(4-chloro-2-methoxyphenoxy)phenyl]hexa-2,4-dienamide
CID 46930514
[4-(2,4-dichlorophenoxy)anilino] acetate
CID 154699813
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
(2R)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217628
(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217627
4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid
CID 3746788
3-(4-chlorophenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 892966
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 702461

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid (CID 25251032) is (Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid?
The InChIKey is FGSOGUFVJAZBNH-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H11Cl2NO4/c17-10-1-6-14(13(18)9-10)23-12-4-2-11(3-5-12)19-15(20)7-8-16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-7-.
What are the key properties of (Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-(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 (Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 25251032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).