disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate

C23H14Cl2Na2O6 — CID 146120974

IUPACdisodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)[O-])C1=O.[Na+].[Na+]
InChIInChI=1S/C23H16Cl2O6.2Na/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31;;/h3-9,26H,1-2H3,(H,28,29)(H,30,31);;/q;2*+1/p-2/b18-13+;;
InChIKeyJROAZQFKSSYEBL-YWABOPJLSA-L
MW503.25 g/mol
LogP-2.91
Rot. Bonds4

About disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate

disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 146120974) has the molecular formula C23H14Cl2Na2O6 and a molecular weight of 503.25 g/mol. Its IUPAC name is disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namedisodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID146120974
Molecular FormulaC23H14Cl2Na2O6
Molecular Weight503.25 g/mol
Exact Mass502.00
IUPAC Namedisodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)[O-])C1=O.[Na+].[Na+]
InChIInChI=1S/C23H16Cl2O6.2Na/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31;;/h3-9,26H,1-2H3,(H,28,29)(H,30,31);;/q;2*+1/p-2/b18-13+;;
InChIKeyJROAZQFKSSYEBL-YWABOPJLSA-L
XLogP-2.91
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.25
LogP ≤ 5-2.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 11970743
4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate
CID 102505882
sodium 2-carboxy-4-chloro-5-methylbenzoate
CID 169225016
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
CID 174719896
2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate
CID 135503315
3-chlorophthalic acid;phthalic acid
CID 174649164
CID 11251659
CID 11251659
2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837241
4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline
CID 59773696
[4-(2-chlorobenzoyl)-3,5-dimethylphenyl]-(2-chlorophenyl)methanone
CID 25138990
2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid
CID 55106047
4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid
CID 59604810

Frequently Asked Questions

What is the IUPAC name of disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 146120974) is disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate is CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)[O-])C1=O.[Na+].[Na+].
What is the InChIKey of disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is JROAZQFKSSYEBL-YWABOPJLSA-L. The full InChI is InChI=1S/C23H16Cl2O6.2Na/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31;;/h3-9,26H,1-2H3,(H,28,29)(H,30,31);;/q;2*+1/p-2/b18-13+;;.
What are the key properties of disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 503.25 g/mol, XLogP of -2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 146120974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).