methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate

C11H8Cl2O5 — CID 82550833

IUPACmethyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C11H8Cl2O5/c1-18-11(17)9(15)4-8(14)5-2-6(12)10(16)7(13)3-5/h2-4,14,16H,1H3/b8-4-
InChIKeyBWQQFQZHLSBUML-YWEYNIOJSA-N
MW291.09 g/mol
LogP2.34
Rot. Bonds3

About methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 82550833) has the molecular formula C11H8Cl2O5 and a molecular weight of 291.09 g/mol. Its IUPAC name is methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID82550833
Molecular FormulaC11H8Cl2O5
Molecular Weight291.09 g/mol
Exact Mass289.97
IUPAC Namemethyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C11H8Cl2O5/c1-18-11(17)9(15)4-8(14)5-2-6(12)10(16)7(13)3-5/h2-4,14,16H,1H3/b8-4-
InChIKeyBWQQFQZHLSBUML-YWEYNIOJSA-N
XLogP2.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550762
methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
methyl (Z)-4-(2-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551820
methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550903
methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 53395920
methyl (Z)-4-hydroxy-2-oxo-4-pyridin-4-ylbut-3-enoate
CID 59314565
methyl (Z)-4-hydroxy-2-oxo-4-(2,3,4-trichlorophenyl)but-3-enoate
CID 82550960
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 82550833) is methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is BWQQFQZHLSBUML-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H8Cl2O5/c1-18-11(17)9(15)4-8(14)5-2-6(12)10(16)7(13)3-5/h2-4,14,16H,1H3/b8-4-.
What are the key properties of methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 291.09 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 82550833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).