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

C13H13ClO5 — CID 74711708

IUPACmethyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOc1ccc(C(O)=CC(=O)C(=O)OC)cc1Cl
InChIInChI=1S/C13H13ClO5/c1-3-19-12-5-4-8(6-9(12)14)10(15)7-11(16)13(17)18-2/h4-7,15H,3H2,1-2H3
InChIKeyMPOKPKWRGIXYPW-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.38
Rot. Bonds5

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

methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 74711708) has the molecular formula C13H13ClO5 and a molecular weight of 284.70 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID74711708
Molecular FormulaC13H13ClO5
Molecular Weight284.70 g/mol
Exact Mass284.05
IUPAC Namemethyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOc1ccc(C(O)=CC(=O)C(=O)OC)cc1Cl
InChIInChI=1S/C13H13ClO5/c1-3-19-12-5-4-8(6-9(12)14)10(15)7-11(16)13(17)18-2/h4-7,15H,3H2,1-2H3
InChIKeyMPOKPKWRGIXYPW-UHFFFAOYSA-N
XLogP2.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.38
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 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
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
(E)-3-(3-chloro-4-ethoxyphenyl)but-2-enoic acid
CID 82292845
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550833
methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550762
methyl (Z)-4-(3-tert-butyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82554191
3-chloro-4-ethoxybenzoate
CID 6927202
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
CID 82287879
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 74711708) is methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is CCOc1ccc(C(O)=CC(=O)C(=O)OC)cc1Cl.
What is the InChIKey of methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is MPOKPKWRGIXYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO5/c1-3-19-12-5-4-8(6-9(12)14)10(15)7-11(16)13(17)18-2/h4-7,15H,3H2,1-2H3.
What are the key properties of methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 284.70 g/mol, XLogP of 2.38, 5 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-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 74711708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).