ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate

C13H17ClO4 — CID 113276891

IUPACethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cccc(Cl)c1CO
InChIInChI=1S/C13H17ClO4/c1-3-11(13(16)17-4-2)18-12-7-5-6-10(14)9(12)8-15/h5-7,11,15H,3-4,8H2,1-2H3
InChIKeySIAQIKFJRHIQIR-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.55
Rot. Bonds6

About ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate

ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate (PubChem CID 113276891) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate
PubChem CID113276891
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Nameethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cccc(Cl)c1CO
InChIInChI=1S/C13H17ClO4/c1-3-11(13(16)17-4-2)18-12-7-5-6-10(14)9(12)8-15/h5-7,11,15H,3-4,8H2,1-2H3
InChIKeySIAQIKFJRHIQIR-UHFFFAOYSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 114319582
(2-chloro-6-pentan-3-yloxyphenyl)methanol
CID 114320524
ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
CID 83037956
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid
CID 83036006
ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
CID 114322013
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanamide
CID 114319688
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate
CID 83041251
ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
CID 83037631
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propan-2-ylpropanamide
CID 113276915
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 114319661

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate?
The IUPAC name of ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate (CID 113276891) is ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate?
The canonical SMILES for ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate is CCOC(=O)C(CC)Oc1cccc(Cl)c1CO.
What is the InChIKey of ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate?
The InChIKey is SIAQIKFJRHIQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-3-11(13(16)17-4-2)18-12-7-5-6-10(14)9(12)8-15/h5-7,11,15H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate?
ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate has a molecular weight of 272.73 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate is sourced from PubChem (CID 113276891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).