2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid

C20H14Cl4O5 — CID 67899790

IUPAC2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid
SMILESCCc1c(Cl)ccc(C(OC(=O)c2ccc(Cl)cc2Cl)=C(C(C)=O)C(=O)O)c1Cl
InChIInChI=1S/C20H14Cl4O5/c1-3-11-14(22)7-6-13(17(11)24)18(16(9(2)25)19(26)27)29-20(28)12-5-4-10(21)8-15(12)23/h4-8H,3H2,1-2H3,(H,26,27)
InChIKeyOWRHSNYTAYUPFN-UHFFFAOYSA-N
MW476.14 g/mol
LogP6.10
Rot. Bonds6

About 2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid

2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid (PubChem CID 67899790) has the molecular formula C20H14Cl4O5 and a molecular weight of 476.14 g/mol. Its IUPAC name is 2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid
PubChem CID67899790
Molecular FormulaC20H14Cl4O5
Molecular Weight476.14 g/mol
Exact Mass473.96
IUPAC Name2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid
SMILESCCc1c(Cl)ccc(C(OC(=O)c2ccc(Cl)cc2Cl)=C(C(C)=O)C(=O)O)c1Cl
InChIInChI=1S/C20H14Cl4O5/c1-3-11-14(22)7-6-13(17(11)24)18(16(9(2)25)19(26)27)29-20(28)12-5-4-10(21)8-15(12)23/h4-8H,3H2,1-2H3,(H,26,27)
InChIKeyOWRHSNYTAYUPFN-UHFFFAOYSA-N
XLogP6.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.14
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid
CID 73011943
(3,4-dichlorophenyl) 2,4-dichlorobenzoate
CID 2805035
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
(5-cyclopropyl-4-ethyl-1H-pyrazol-3-yl) 2,4-dichlorobenzoate
CID 70341606
(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate
CID 134098750
(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
[2-(4-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033
4-chloro-3-ethyl-2-fluorobenzoic acid
CID 171366815
2,4-dichloro-3-propylbenzoic acid
CID 67726803
[bis[(2,4-dichlorobenzoyl)oxy]methoxy-(2,4-dichlorobenzoyl)oxymethyl] 2,4-dichlorobenzoate
CID 57177466
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid?
The IUPAC name of 2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid (CID 67899790) is 2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid.
What is the SMILES notation for 2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid?
The canonical SMILES for 2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid is CCc1c(Cl)ccc(C(OC(=O)c2ccc(Cl)cc2Cl)=C(C(C)=O)C(=O)O)c1Cl.
What is the InChIKey of 2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid?
The InChIKey is OWRHSNYTAYUPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4O5/c1-3-11-14(22)7-6-13(17(11)24)18(16(9(2)25)19(26)27)29-20(28)12-5-4-10(21)8-15(12)23/h4-8H,3H2,1-2H3,(H,26,27).
What are the key properties of 2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid?
2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid has a molecular weight of 476.14 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorobenzoyl)oxy-(2,4-dichloro-3-ethylphenyl)methylidene]-3-oxobutanoic acid is sourced from PubChem (CID 67899790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).