(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid

C10H11ClO4 — CID 96804173

IUPAC(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
SMILESCOc1cc(Cl)ccc1[C@@H](O)CC(=O)O
InChIInChI=1S/C10H11ClO4/c1-15-9-4-6(11)2-3-7(9)8(12)5-10(13)14/h2-4,8,12H,5H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyJUNQLNROSYFRGT-QMMMGPOBSA-N
MW230.65 g/mol
LogP1.86
Rot. Bonds4

About (3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid

(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid (PubChem CID 96804173) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is (3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
PubChem CID96804173
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Name(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
SMILESCOc1cc(Cl)ccc1[C@@H](O)CC(=O)O
InChIInChI=1S/C10H11ClO4/c1-15-9-4-6(11)2-3-7(9)8(12)5-10(13)14/h2-4,8,12H,5H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyJUNQLNROSYFRGT-QMMMGPOBSA-N
XLogP1.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-methoxyphenyl)propan-1-ol
CID 115787726
3-(4-chloro-2-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117389818
1-(4-chloro-2-methoxyphenyl)-2-phenylethanol
CID 63017540
(1R)-1-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 106820012
3-(4-chloro-2-methylphenyl)-3-hydroxypropanoic acid
CID 104880183
1-(4-chloro-2-methoxyphenyl)-3-phenylpropan-1-ol
CID 114978934
1-(4-chloro-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 63018032
1-(4-chloro-2-methoxyphenyl)-3-methylhexan-1-ol
CID 115788971
1-(4-chloro-2-methoxyphenyl)-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 115782250
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 82366763

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid?
The IUPAC name of (3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid (CID 96804173) is (3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid is COc1cc(Cl)ccc1[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid?
The InChIKey is JUNQLNROSYFRGT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11ClO4/c1-15-9-4-6(11)2-3-7(9)8(12)5-10(13)14/h2-4,8,12H,5H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid?
(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid has a molecular weight of 230.65 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 96804173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).