methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate

C13H15ClO4 — CID 178028992

IUPACmethyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate
SMILESCOC(=O)[C@@H](C)CCOc1ccc(C=O)c(Cl)c1
InChIInChI=1S/C13H15ClO4/c1-9(13(16)17-2)5-6-18-11-4-3-10(8-15)12(14)7-11/h3-4,7-9H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyVMOGCGQOOGALIY-VIFPVBQESA-N
MW270.71 g/mol
LogP2.73
Rot. Bonds6

About methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate

methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate (PubChem CID 178028992) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate
PubChem CID178028992
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Namemethyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate
SMILESCOC(=O)[C@@H](C)CCOc1ccc(C=O)c(Cl)c1
InChIInChI=1S/C13H15ClO4/c1-9(13(16)17-2)5-6-18-11-4-3-10(8-15)12(14)7-11/h3-4,7-9H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyVMOGCGQOOGALIY-VIFPVBQESA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(2-methylpropoxy)benzaldehyde
CID 52982918
4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
CID 82091070
2-chloro-4-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 89247022
methyl 3-(3-chloro-4-fluorophenoxy)-2-methylpropanoate
CID 43402742
2-ethyl-4-(3-methylbutoxy)benzaldehyde
CID 175816667
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
methyl 2-amino-4-(4-methoxyphenoxy)butanoate
CID 63041427
methyl 2-methyl-4-oxo-4-(3-propoxyphenyl)butanoate
CID 62495797
methyl 3-[2-(4-methoxyphenoxy)ethylsulfinyl]-2-methylpropanoate
CID 66113128
3-(2-formyl-5-methoxyphenoxy)propanamide
CID 61268492

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate?
The IUPAC name of methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate (CID 178028992) is methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate.
What is the SMILES notation for methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate?
The canonical SMILES for methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate is COC(=O)[C@@H](C)CCOc1ccc(C=O)c(Cl)c1.
What is the InChIKey of methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate?
The InChIKey is VMOGCGQOOGALIY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15ClO4/c1-9(13(16)17-2)5-6-18-11-4-3-10(8-15)12(14)7-11/h3-4,7-9H,5-6H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate?
methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate has a molecular weight of 270.71 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate is sourced from PubChem (CID 178028992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).