(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid

C10H7ClO4 — CID 6439541

IUPAC(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C10H7ClO4/c11-7-1-3-8(4-2-7)15-10(14)6-5-9(12)13/h1-6H,(H,12,13)/b6-5+
InChIKeyZQAHOENZMFACFJ-AATRIKPKSA-N
MW226.62 g/mol
LogP1.89
Rot. Bonds3

About (E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid

(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid (PubChem CID 6439541) has the molecular formula C10H7ClO4 and a molecular weight of 226.62 g/mol. Its IUPAC name is (E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
PubChem CID6439541
Molecular FormulaC10H7ClO4
Molecular Weight226.62 g/mol
Exact Mass226.00
IUPAC Name(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C10H7ClO4/c11-7-1-3-8(4-2-7)15-10(14)6-5-9(12)13/h1-6H,(H,12,13)/b6-5+
InChIKeyZQAHOENZMFACFJ-AATRIKPKSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934918
(Z)-4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934916
1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate
CID 91695018
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
(E)-2-(4-chlorophenoxy)but-2-enedioic acid
CID 5383727
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
(Z)-4-[4-(hydrazinesulfonyl)phenoxy]-4-oxobut-2-enoic acid
CID 67617126
(4-chlorophenyl) (Z)-3-cyclohexylprop-2-enoate
CID 102524057
bis(4-fluorophenyl) (E)-but-2-enedioate
CID 175341971
(4-chlorophenyl) acetate
CID 13410

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid (CID 6439541) is (E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid?
The InChIKey is ZQAHOENZMFACFJ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H7ClO4/c11-7-1-3-8(4-2-7)15-10(14)6-5-9(12)13/h1-6H,(H,12,13)/b6-5+.
What are the key properties of (E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid?
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid has a molecular weight of 226.62 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6439541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).