(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate

C13H11Cl2O4- — CID 134098750

IUPAC(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate
SMILESCCOC(=O)/C(C(C)=O)=C(/[O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H12Cl2O4/c1-3-19-13(18)11(7(2)16)12(17)9-6-8(14)4-5-10(9)15/h4-6,17H,3H2,1-2H3/p-1/b12-11+
InChIKeyBFPHDVCIYQRLDK-VAWYXSNFSA-M
MW302.13 g/mol
LogP2.22
Rot. Bonds4

About (E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate

(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate (PubChem CID 134098750) has the molecular formula C13H11Cl2O4- and a molecular weight of 302.13 g/mol. Its IUPAC name is (E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Name(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate
PubChem CID134098750
Molecular FormulaC13H11Cl2O4-
Molecular Weight302.13 g/mol
Exact Mass301.00
IUPAC Name(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate
SMILESCCOC(=O)/C(C(C)=O)=C(/[O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H12Cl2O4/c1-3-19-13(18)11(7(2)16)12(17)9-6-8(14)4-5-10(9)15/h4-6,17H,3H2,1-2H3/p-1/b12-11+
InChIKeyBFPHDVCIYQRLDK-VAWYXSNFSA-M
XLogP2.22
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.22
H-Bond Donors ≤ 50
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

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ethyl 2-[(2,5-dichlorobenzoyl)amino]propanoate
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diethyl 4-chlorobenzene-1,2-dicarboxylate
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ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
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methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
propyl 2,5-dichlorobenzoate
CID 43389536
1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 76951460
ethyl N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 108573417
1-(2,5-dichlorophenyl)ethanone;ethane
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ethyl 2-(5-chloro-2-hydroxyphenyl)-2-iminoacetate
CID 169171167

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate?
The IUPAC name of (E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate (CID 134098750) is (E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate.
What is the SMILES notation for (E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate?
The canonical SMILES for (E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate is CCOC(=O)/C(C(C)=O)=C(/[O-])c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate?
The InChIKey is BFPHDVCIYQRLDK-VAWYXSNFSA-M. The full InChI is InChI=1S/C13H12Cl2O4/c1-3-19-13(18)11(7(2)16)12(17)9-6-8(14)4-5-10(9)15/h4-6,17H,3H2,1-2H3/p-1/b12-11+.
What are the key properties of (E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate?
(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate has a molecular weight of 302.13 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate is sourced from PubChem (CID 134098750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).