sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate

C10H6ClNaO3 — CID 130429832

IUPACsodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
SMILESO=C([O-])C(=O)C=Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C10H7ClO3.Na/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14;/h1-6H,(H,13,14);/q;+1/p-1
InChIKeyKOVVVMQYQPULCA-UHFFFAOYSA-M
MW232.60 g/mol
LogP-2.32
Rot. Bonds3

About sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate

sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate (PubChem CID 130429832) has the molecular formula C10H6ClNaO3 and a molecular weight of 232.60 g/mol. Its IUPAC name is sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate.

Molecular Properties

Compound Namesodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
PubChem CID130429832
Molecular FormulaC10H6ClNaO3
Molecular Weight232.60 g/mol
Exact Mass231.99
IUPAC Namesodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
SMILESO=C([O-])C(=O)C=Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C10H7ClO3.Na/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14;/h1-6H,(H,13,14);/q;+1/p-1
InChIKeyKOVVVMQYQPULCA-UHFFFAOYSA-M
XLogP-2.32
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.60
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
CID 59090945
CID 59090945
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 71831425
disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate
CID 11254955

Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate?
The IUPAC name of sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate (CID 130429832) is sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate.
What is the SMILES notation for sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate?
The canonical SMILES for sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate is O=C([O-])C(=O)C=Cc1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate?
The InChIKey is KOVVVMQYQPULCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7ClO3.Na/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14;/h1-6H,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate?
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate has a molecular weight of 232.60 g/mol, XLogP of -2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate is sourced from PubChem (CID 130429832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).