(E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid

C10H4Cl4O3 — CID 105349540

IUPAC(E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H4Cl4O3/c11-4-3-5(12)9(13)10(14)8(4)6(15)1-2-7(16)17/h1-3H,(H,16,17)/b2-1+
InChIKeyJSDHALPJPYQHSH-OWOJBTEDSA-N
MW313.95 g/mol
LogP4.12
Rot. Bonds3

About (E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid

(E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid (PubChem CID 105349540) has the molecular formula C10H4Cl4O3 and a molecular weight of 313.95 g/mol. Its IUPAC name is (E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid
PubChem CID105349540
Molecular FormulaC10H4Cl4O3
Molecular Weight313.95 g/mol
Exact Mass311.89
IUPAC Name(E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H4Cl4O3/c11-4-3-5(12)9(13)10(14)8(4)6(15)1-2-7(16)17/h1-3H,(H,16,17)/b2-1+
InChIKeyJSDHALPJPYQHSH-OWOJBTEDSA-N
XLogP4.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.95
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid (CID 105349540) is (E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid is O=C(O)/C=C/C(=O)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of (E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid?
The InChIKey is JSDHALPJPYQHSH-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H4Cl4O3/c11-4-3-5(12)9(13)10(14)8(4)6(15)1-2-7(16)17/h1-3H,(H,16,17)/b2-1+.
What are the key properties of (E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid?
(E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid has a molecular weight of 313.95 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid is sourced from PubChem (CID 105349540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).