(4-chlorophenyl) 2,3-dihydroxypropanoate

C9H9ClO4 — CID 23616443

IUPAC(4-chlorophenyl) 2,3-dihydroxypropanoate
SMILESO=C(Oc1ccc(Cl)cc1)C(O)CO
InChIInChI=1S/C9H9ClO4/c10-6-1-3-7(4-2-6)14-9(13)8(12)5-11/h1-4,8,11-12H,5H2
InChIKeyWPLPDEYBFXXPSY-UHFFFAOYSA-N
MW216.62 g/mol
LogP0.60
Rot. Bonds3

About (4-chlorophenyl) 2,3-dihydroxypropanoate

(4-chlorophenyl) 2,3-dihydroxypropanoate (PubChem CID 23616443) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is (4-chlorophenyl) 2,3-dihydroxypropanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2,3-dihydroxypropanoate
PubChem CID23616443
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name(4-chlorophenyl) 2,3-dihydroxypropanoate
SMILESO=C(Oc1ccc(Cl)cc1)C(O)CO
InChIInChI=1S/C9H9ClO4/c10-6-1-3-7(4-2-6)14-9(13)8(12)5-11/h1-4,8,11-12H,5H2
InChIKeyWPLPDEYBFXXPSY-UHFFFAOYSA-N
XLogP0.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 2-hydroxyethyl carbonate
CID 54130253
(4-chlorophenyl) 2-bromobutanoate
CID 54235424
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
potassium;(4-chlorophenyl) 2-aminoacetate;hydride
CID 174962254
(4-chlorophenyl) 2-chloro-2-phenylacetate
CID 139902488
(4-chlorophenyl) acetate
CID 13410
[(E)-1-aminopropan-2-ylideneamino] (4-chlorophenyl) carbonate
CID 58684209
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
CID 142461311
(4-chlorophenoxy)methyl propanoate
CID 174802053
[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67241631
phenyl 4-amino-2-hydroxybutanoate
CID 54754307
bis(4-chlorophenoxy)methanimine
CID 15716338

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2,3-dihydroxypropanoate?
The IUPAC name of (4-chlorophenyl) 2,3-dihydroxypropanoate (CID 23616443) is (4-chlorophenyl) 2,3-dihydroxypropanoate.
What is the SMILES notation for (4-chlorophenyl) 2,3-dihydroxypropanoate?
The canonical SMILES for (4-chlorophenyl) 2,3-dihydroxypropanoate is O=C(Oc1ccc(Cl)cc1)C(O)CO.
What is the InChIKey of (4-chlorophenyl) 2,3-dihydroxypropanoate?
The InChIKey is WPLPDEYBFXXPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c10-6-1-3-7(4-2-6)14-9(13)8(12)5-11/h1-4,8,11-12H,5H2.
What are the key properties of (4-chlorophenyl) 2,3-dihydroxypropanoate?
(4-chlorophenyl) 2,3-dihydroxypropanoate has a molecular weight of 216.62 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2,3-dihydroxypropanoate is sourced from PubChem (CID 23616443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).