3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid

C18H17ClO4 — CID 68743107

IUPAC3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid
SMILESO=C(O)CC(Cl)CC(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17ClO4/c19-15(11-16(20)21)12-18(23,14-9-5-2-6-10-14)17(22)13-7-3-1-4-8-13/h1-10,15,23H,11-12H2,(H,20,21)
InChIKeyYFOFWDSXYIHEIN-UHFFFAOYSA-N
MW332.78 g/mol
LogP3.23
Rot. Bonds7

About 3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid

3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid (PubChem CID 68743107) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is 3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid.

Molecular Properties

Compound Name3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid
PubChem CID68743107
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid
SMILESO=C(O)CC(Cl)CC(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17ClO4/c19-15(11-16(20)21)12-18(23,14-9-5-2-6-10-14)17(22)13-7-3-1-4-8-13/h1-10,15,23H,11-12H2,(H,20,21)
InChIKeyYFOFWDSXYIHEIN-UHFFFAOYSA-N
XLogP3.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-anilino-2-hydroxy-1,2-diphenylpropan-1-one
CID 154714165
2-chloro-1,2,2-triphenylethanone
CID 11301235
3-chloro-4-phenylbutanoic acid
CID 22472024
3-chloro-3-phenylpropanoic acid
CID 22742526
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one
CID 174475774
(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate
CID 19776986
methoxymethane;methyl 4-hydroxy-5-oxo-4,5-diphenylpentanoate
CID 70602974
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-hydroxy-2-(hydroxymethyl)-1,2-diphenylpropan-1-one
CID 150106671
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid?
The IUPAC name of 3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid (CID 68743107) is 3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid.
What is the SMILES notation for 3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid?
The canonical SMILES for 3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid is O=C(O)CC(Cl)CC(O)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid?
The InChIKey is YFOFWDSXYIHEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c19-15(11-16(20)21)12-18(23,14-9-5-2-6-10-14)17(22)13-7-3-1-4-8-13/h1-10,15,23H,11-12H2,(H,20,21).
What are the key properties of 3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid?
3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid has a molecular weight of 332.78 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid is sourced from PubChem (CID 68743107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).