methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

C12H11ClO5 — CID 26343103

IUPACmethyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H11ClO5/c1-17-11-4-3-7(5-8(11)13)9(14)6-10(15)12(16)18-2/h3-6,14H,1-2H3
InChIKeyVAFVSZZHYCSHQZ-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.99
Rot. Bonds4

About methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 26343103) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID26343103
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Namemethyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H11ClO5/c1-17-11-4-3-7(5-8(11)13)9(14)6-10(15)12(16)18-2/h3-6,14H,1-2H3
InChIKeyVAFVSZZHYCSHQZ-UHFFFAOYSA-N
XLogP1.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.99
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550762
methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550833
methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 53395920
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550903
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
methyl (Z)-4-(3-tert-butyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82554191
methyl (Z)-4-hydroxy-2-oxo-4-pyridin-4-ylbut-3-enoate
CID 59314565

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 26343103) is methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)C=C(O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is VAFVSZZHYCSHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c1-17-11-4-3-7(5-8(11)13)9(14)6-10(15)12(16)18-2/h3-6,14H,1-2H3.
What are the key properties of methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 270.67 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 26343103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).