methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate

C24H31ClO7 — CID 162012555

IUPACmethyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate
SMILESCC[C@@H](Oc1cccc(CCl)c1)C(=O)OC.CC[C@@H](Oc1cccc(CO)c1)C(=O)OC
InChIInChI=1S/C12H15ClO3.C12H16O4/c2*1-3-11(12(14)15-2)16-10-6-4-5-9(7-10)8-13/h4-7,11H,3,8H2,1-2H3;4-7,11,13H,3,8H2,1-2H3/t2*11-/m11/s1
InChIKeyYTQZOECOMOBWIQ-BSGLVDAKSA-N
MW466.96 g/mol
LogP4.27
Rot. Bonds10

About methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate

methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate (PubChem CID 162012555) has the molecular formula C24H31ClO7 and a molecular weight of 466.96 g/mol. Its IUPAC name is methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate
PubChem CID162012555
Molecular FormulaC24H31ClO7
Molecular Weight466.96 g/mol
Exact Mass466.18
IUPAC Namemethyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate
SMILESCC[C@@H](Oc1cccc(CCl)c1)C(=O)OC.CC[C@@H](Oc1cccc(CO)c1)C(=O)OC
InChIInChI=1S/C12H15ClO3.C12H16O4/c2*1-3-11(12(14)15-2)16-10-6-4-5-9(7-10)8-13/h4-7,11H,3,8H2,1-2H3;4-7,11,13H,3,8H2,1-2H3/t2*11-/m11/s1
InChIKeyYTQZOECOMOBWIQ-BSGLVDAKSA-N
XLogP4.27
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-aminophenoxy)butanoate
CID 18433398
methyl 2-(3-cyanophenoxy)butanoate
CID 86007369
methyl 2-(3-ethynylphenoxy)butanoate
CID 87249352
2-[3-(aminomethyl)phenoxy]butanamide
CID 55210264
ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 64669104
methyl 2-(4-hydroxyphenoxy)butanoate
CID 23513287
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
2-(3-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 53284474
(3-methoxyphenyl)(113C)methanol
CID 11593446
[3-(3-methylbutan-2-yloxy)phenyl]methanol
CID 89173621
(2R)-2-(3-chlorophenoxy)-N-[3-(3-methoxyphenyl)propyl]butanamide
CID 94019406
[3-(difluoromethoxy)phenyl]methanol
CID 2736994

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate?
The IUPAC name of methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate (CID 162012555) is methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate.
What is the SMILES notation for methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate?
The canonical SMILES for methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate is CC[C@@H](Oc1cccc(CCl)c1)C(=O)OC.CC[C@@H](Oc1cccc(CO)c1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate?
The InChIKey is YTQZOECOMOBWIQ-BSGLVDAKSA-N. The full InChI is InChI=1S/C12H15ClO3.C12H16O4/c2*1-3-11(12(14)15-2)16-10-6-4-5-9(7-10)8-13/h4-7,11H,3,8H2,1-2H3;4-7,11,13H,3,8H2,1-2H3/t2*11-/m11/s1.
What are the key properties of methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate?
methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate has a molecular weight of 466.96 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate is sourced from PubChem (CID 162012555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).