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

C12H10Cl2O5 — CID 82550762

IUPACmethyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C12H10Cl2O5/c1-18-11-7(13)3-6(4-8(11)14)9(15)5-10(16)12(17)19-2/h3-5,15H,1-2H3/b9-5-
InChIKeyJSDNMLLVEBZFHX-UITAMQMPSA-N
MW305.11 g/mol
LogP2.64
Rot. Bonds4

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

methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 82550762) has the molecular formula C12H10Cl2O5 and a molecular weight of 305.11 g/mol. Its IUPAC name is methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID82550762
Molecular FormulaC12H10Cl2O5
Molecular Weight305.11 g/mol
Exact Mass303.99
IUPAC Namemethyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C12H10Cl2O5/c1-18-11-7(13)3-6(4-8(11)14)9(15)5-10(16)12(17)19-2/h3-5,15H,1-2H3/b9-5-
InChIKeyJSDNMLLVEBZFHX-UITAMQMPSA-N
XLogP2.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.11
LogP ≤ 52.64
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-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550833
methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
methyl (Z)-4-(2-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551820
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 53395920
methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550903
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
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 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
2-[(3,5-dichloro-4-methoxybenzoyl)amino]acetic acid
CID 43354480
N'-benzoyl-3,5-dichloro-4-methoxybenzohydrazide
CID 51218002

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 82550762) is methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1cc(Cl)c(OC)c(Cl)c1.
What is the InChIKey of methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is JSDNMLLVEBZFHX-UITAMQMPSA-N. The full InChI is InChI=1S/C12H10Cl2O5/c1-18-11-7(13)3-6(4-8(11)14)9(15)5-10(16)12(17)19-2/h3-5,15H,1-2H3/b9-5-.
What are the key properties of methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 305.11 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 82550762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).