methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

C13H13ClO6 — CID 53395920

IUPACmethyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C13H13ClO6/c1-18-11-6-12(19-2)8(14)4-7(11)9(15)5-10(16)13(17)20-3/h4-6,15H,1-3H3
InChIKeyCXBOGRVWUQKKAF-UHFFFAOYSA-N
MW300.69 g/mol
LogP2.00
Rot. Bonds5

About methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 53395920) has the molecular formula C13H13ClO6 and a molecular weight of 300.69 g/mol. Its IUPAC name is methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID53395920
Molecular FormulaC13H13ClO6
Molecular Weight300.69 g/mol
Exact Mass300.04
IUPAC Namemethyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C13H13ClO6/c1-18-11-6-12(19-2)8(14)4-7(11)9(15)5-10(16)13(17)20-3/h4-6,15H,1-3H3
InChIKeyCXBOGRVWUQKKAF-UHFFFAOYSA-N
XLogP2.00
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
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 (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550762
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442
methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 28643126
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
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116917973
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 53395920) is methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)C=C(O)c1cc(Cl)c(OC)cc1OC.
What is the InChIKey of methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is CXBOGRVWUQKKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO6/c1-18-11-6-12(19-2)8(14)4-7(11)9(15)5-10(16)13(17)20-3/h4-6,15H,1-3H3.
What are the key properties of methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 300.69 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 53395920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).