methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate

C11H11ClO5 — CID 45047648

IUPACmethyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
SMILESCOC(=O)C(=O)/C=C(\O)c1ccc(Cl)cc1.O
InChIInChI=1S/C11H9ClO4.H2O/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7;/h2-6,13H,1H3;1H2/b9-6-;
InChIKeyUJUIFHDLOQMZJU-BORNJIKYSA-N
MW258.66 g/mol
LogP1.16
Rot. Bonds3

About methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate

methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate (PubChem CID 45047648) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
PubChem CID45047648
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Namemethyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
SMILESCOC(=O)C(=O)/C=C(\O)c1ccc(Cl)cc1.O
InChIInChI=1S/C11H9ClO4.H2O/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7;/h2-6,13H,1H3;1H2/b9-6-;
InChIKeyUJUIFHDLOQMZJU-BORNJIKYSA-N
XLogP1.16
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 86311368
methyl (Z)-4-hydroxy-2-oxo-4-pyridin-4-ylbut-3-enoate
CID 59314565
methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550833
methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82553734
methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550643
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550762
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11025799

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate?
The IUPAC name of methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate (CID 45047648) is methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate.
What is the SMILES notation for methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate?
The canonical SMILES for methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate is COC(=O)C(=O)/C=C(\O)c1ccc(Cl)cc1.O.
What is the InChIKey of methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate?
The InChIKey is UJUIFHDLOQMZJU-BORNJIKYSA-N. The full InChI is InChI=1S/C11H9ClO4.H2O/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7;/h2-6,13H,1H3;1H2/b9-6-;.
What are the key properties of methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate?
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate has a molecular weight of 258.66 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate is sourced from PubChem (CID 45047648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).