2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid

C12H15ClO4 — CID 64661973

IUPAC2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(Cl)cc1[C@@H](C)O)C(=O)O
InChIInChI=1S/C12H15ClO4/c1-3-10(12(15)16)17-11-5-4-8(13)6-9(11)7(2)14/h4-7,10,14H,3H2,1-2H3,(H,15,16)/t7-,10?/m1/s1
InChIKeyRUWUKMYQJYTMGG-PVSHWOEXSA-N
MW258.70 g/mol
LogP2.64
Rot. Bonds5

About 2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid

2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid (PubChem CID 64661973) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
PubChem CID64661973
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(Cl)cc1[C@@H](C)O)C(=O)O
InChIInChI=1S/C12H15ClO4/c1-3-10(12(15)16)17-11-5-4-8(13)6-9(11)7(2)14/h4-7,10,14H,3H2,1-2H3,(H,15,16)/t7-,10?/m1/s1
InChIKeyRUWUKMYQJYTMGG-PVSHWOEXSA-N
XLogP2.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-chloro-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83041897
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
(1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol
CID 107892259
2-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]pentanoic acid
CID 83041581
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 64662178
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 78996903
2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid
CID 83041479
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]butanamide
CID 55132194
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
CID 64668129
(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63364452
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentan-3-ylacetamide
CID 63364503

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid (CID 64661973) is 2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid is CCC(Oc1ccc(Cl)cc1[C@@H](C)O)C(=O)O.
What is the InChIKey of 2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid?
The InChIKey is RUWUKMYQJYTMGG-PVSHWOEXSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-3-10(12(15)16)17-11-5-4-8(13)6-9(11)7(2)14/h4-7,10,14H,3H2,1-2H3,(H,15,16)/t7-,10?/m1/s1.
What are the key properties of 2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid?
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid has a molecular weight of 258.70 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid is sourced from PubChem (CID 64661973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).