2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid

C12H15ClO5 — CID 113438827

IUPAC2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1c(CO)cc(Cl)cc1OC)C(=O)O
InChIInChI=1S/C12H15ClO5/c1-3-9(12(15)16)18-11-7(6-14)4-8(13)5-10(11)17-2/h4-5,9,14H,3,6H2,1-2H3,(H,15,16)
InChIKeyDOSKFALCVTYAKZ-UHFFFAOYSA-N
MW274.70 g/mol
LogP2.08
Rot. Bonds6

About 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid

2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid (PubChem CID 113438827) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid
PubChem CID113438827
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Name2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1c(CO)cc(Cl)cc1OC)C(=O)O
InChIInChI=1S/C12H15ClO5/c1-3-9(12(15)16)18-11-7(6-14)4-8(13)5-10(11)17-2/h4-5,9,14H,3,6H2,1-2H3,(H,15,16)
InChIKeyDOSKFALCVTYAKZ-UHFFFAOYSA-N
XLogP2.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
CID 104666587
(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid
CID 1268135
[5-chloro-3-methoxy-2-(1-methoxypropan-2-yloxy)phenyl]methanol
CID 113438824
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-enylpropanamide
CID 104666115
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]ethanol
CID 104666066
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
[5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxyphenyl]methanol
CID 104666078
2-[4-(2-aminopropyl)-2,6-dimethoxyphenoxy]butanoic acid
CID 64660777
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-propan-2-ylacetamide
CID 104666110
5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
CID 104665804
3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 104665899
2-(2-amino-6-bromo-4-chlorophenoxy)butanoic acid
CID 64667093

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid?
The IUPAC name of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid (CID 113438827) is 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid?
The canonical SMILES for 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid is CCC(Oc1c(CO)cc(Cl)cc1OC)C(=O)O.
What is the InChIKey of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid?
The InChIKey is DOSKFALCVTYAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5/c1-3-9(12(15)16)18-11-7(6-14)4-8(13)5-10(11)17-2/h4-5,9,14H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid?
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid has a molecular weight of 274.70 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 113438827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).