4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid

C12H11Cl2NO4 — CID 54288977

IUPAC4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)ONc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO4/c1-6(11(16)17)7(2)12(18)19-15-8-3-4-9(13)10(14)5-8/h3-5,15H,1-2H3,(H,16,17)
InChIKeyRWDSKHBUORFKIZ-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.28
Rot. Bonds4

About 4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid

4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 54288977) has the molecular formula C12H11Cl2NO4 and a molecular weight of 304.13 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID54288977
Molecular FormulaC12H11Cl2NO4
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)ONc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO4/c1-6(11(16)17)7(2)12(18)19-15-8-3-4-9(13)10(14)5-8/h3-5,15H,1-2H3,(H,16,17)
InChIKeyRWDSKHBUORFKIZ-UHFFFAOYSA-N
XLogP3.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid (CID 54288977) is 4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)ONc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is RWDSKHBUORFKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO4/c1-6(11(16)17)7(2)12(18)19-15-8-3-4-9(13)10(14)5-8/h3-5,15H,1-2H3,(H,16,17).
What are the key properties of 4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 304.13 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 54288977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).