methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate

C13H15ClO5 — CID 63631326

IUPACmethyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C13H15ClO5/c1-17-10-6-4-8(12(14)13(10)19-3)9(15)5-7-11(16)18-2/h4,6H,5,7H2,1-3H3
InChIKeyGTHWLCARSJOOGR-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.49
Rot. Bonds6

About methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate

methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate (PubChem CID 63631326) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate
PubChem CID63631326
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Namemethyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C13H15ClO5/c1-17-10-6-4-8(12(14)13(10)19-3)9(15)5-7-11(16)18-2/h4,6H,5,7H2,1-3H3
InChIKeyGTHWLCARSJOOGR-UHFFFAOYSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971
4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 21483945
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
methyl 4-(2-methoxy-5-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82553026
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82550072
methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate
CID 66098501
(1Z)-2-chloro-N-hydroxy-3,4-dimethoxybenzenecarboximidoyl chloride
CID 106892052
methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82646447
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
3-amino-1-(2-bromo-3,4-dimethoxyphenyl)propan-1-one
CID 117464809
methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate
CID 66097974

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate (CID 63631326) is methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(OC)c(OC)c1Cl.
What is the InChIKey of methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate?
The InChIKey is GTHWLCARSJOOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-17-10-6-4-8(12(14)13(10)19-3)9(15)5-7-11(16)18-2/h4,6H,5,7H2,1-3H3.
What are the key properties of methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate?
methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate has a molecular weight of 286.71 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 63631326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).