methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate

C12H11ClO4 — CID 10824875

IUPACmethyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H11ClO4/c1-7-5-8(3-4-9(7)13)10(14)6-11(15)12(16)17-2/h3-6,14H,1-2H3/b10-6-
InChIKeySWCPGOROHFKDSO-POHAHGRESA-N
MW254.67 g/mol
LogP2.29
Rot. Bonds3

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

methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 10824875) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID10824875
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Namemethyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H11ClO4/c1-7-5-8(3-4-9(7)13)10(14)6-11(15)12(16)17-2/h3-6,14H,1-2H3/b10-6-
InChIKeySWCPGOROHFKDSO-POHAHGRESA-N
XLogP2.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.29
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 10824875) is methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1ccc(Cl)c(C)c1.
What is the InChIKey of methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is SWCPGOROHFKDSO-POHAHGRESA-N. The full InChI is InChI=1S/C12H11ClO4/c1-7-5-8(3-4-9(7)13)10(14)6-11(15)12(16)17-2/h3-6,14H,1-2H3/b10-6-.
What are the key properties of methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 254.67 g/mol, XLogP of 2.29, 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-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 10824875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).