methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate

C12H13ClO4 — CID 24982143

IUPACmethyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H13ClO4/c1-16-11-5-3-8(7-9(11)13)10(14)4-6-12(15)17-2/h3,5,7H,4,6H2,1-2H3
InChIKeyGESXDCVYURVJQM-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.48
Rot. Bonds5

About methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate

methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate (PubChem CID 24982143) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate
PubChem CID24982143
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Namemethyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H13ClO4/c1-16-11-5-3-8(7-9(11)13)10(14)4-6-12(15)17-2/h3,5,7H,4,6H2,1-2H3
InChIKeyGESXDCVYURVJQM-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate (CID 24982143) is methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is GESXDCVYURVJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-16-11-5-3-8(7-9(11)13)10(14)4-6-12(15)17-2/h3,5,7H,4,6H2,1-2H3.
What are the key properties of methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate?
methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 256.69 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 24982143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).