disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate

C12H7ClNa2O4 — CID 11254955

IUPACdisodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate
SMILESO=C([O-])C(=O)/C=C/C=C(\[O-])c1ccc(Cl)cc1.[Na+].[Na+]
InChIInChI=1S/C12H9ClO4.2Na/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17;;/h1-7,14H,(H,16,17);;/q;2*+1/p-2/b3-1+,10-2-;;
InChIKeyGXCNVHWHMKSNNY-DZYKCOGJSA-L
MW296.62 g/mol
LogP-6.08
Rot. Bonds4

About disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate

disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate (PubChem CID 11254955) has the molecular formula C12H7ClNa2O4 and a molecular weight of 296.62 g/mol. Its IUPAC name is disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate.

Molecular Properties

Compound Namedisodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate
PubChem CID11254955
Molecular FormulaC12H7ClNa2O4
Molecular Weight296.62 g/mol
Exact Mass295.98
IUPAC Namedisodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate
SMILESO=C([O-])C(=O)/C=C/C=C(\[O-])c1ccc(Cl)cc1.[Na+].[Na+]
InChIInChI=1S/C12H9ClO4.2Na/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17;;/h1-7,14H,(H,16,17);;/q;2*+1/p-2/b3-1+,10-2-;;
InChIKeyGXCNVHWHMKSNNY-DZYKCOGJSA-L
XLogP-6.08
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.62
LogP ≤ 5-6.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556
(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid
CID 14347245
(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 86311368
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
(E)-1-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylprop-2-en-1-one
CID 13280987
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
4-chloro(13C)benzoic acid
CID 66995527
sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate
CID 102342332
(4-chlorobenzoyl)boronic acid
CID 150351176

Frequently Asked Questions

What is the IUPAC name of disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate?
The IUPAC name of disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate (CID 11254955) is disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate.
What is the SMILES notation for disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate?
The canonical SMILES for disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate is O=C([O-])C(=O)/C=C/C=C(\[O-])c1ccc(Cl)cc1.[Na+].[Na+].
What is the InChIKey of disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate?
The InChIKey is GXCNVHWHMKSNNY-DZYKCOGJSA-L. The full InChI is InChI=1S/C12H9ClO4.2Na/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17;;/h1-7,14H,(H,16,17);;/q;2*+1/p-2/b3-1+,10-2-;;.
What are the key properties of disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate?
disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate has a molecular weight of 296.62 g/mol, XLogP of -6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate is sourced from PubChem (CID 11254955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).