4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid

C10H9ClO4 — CID 118812643

IUPAC4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid
SMILESO=C(CCl)Cc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H9ClO4/c11-5-8(12)3-6-1-2-7(10(14)15)4-9(6)13/h1-2,4,13H,3,5H2,(H,14,15)
InChIKeyCVQIXCDTANYIHU-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.44
Rot. Bonds4

About 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid

4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid (PubChem CID 118812643) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid
PubChem CID118812643
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid
SMILESO=C(CCl)Cc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H9ClO4/c11-5-8(12)3-6-1-2-7(10(14)15)4-9(6)13/h1-2,4,13H,3,5H2,(H,14,15)
InChIKeyCVQIXCDTANYIHU-UHFFFAOYSA-N
XLogP1.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.44
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

3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
CID 134625366
ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate
CID 134645365
1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one
CID 130895679
4-[(2R)-2-carboxy-2-hydroxyethyl]-3-hydroxybenzoic acid
CID 101288302
4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide
CID 119031649
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
3-hydroxy-4-undecylbenzoic acid
CID 101311225
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
4-carbonochloridoyl-3-hydroxybenzoic acid
CID 21397011
2-(chloromethyl)terephthalic acid
CID 90704685

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid?
The IUPAC name of 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid (CID 118812643) is 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid is O=C(CCl)Cc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid?
The InChIKey is CVQIXCDTANYIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c11-5-8(12)3-6-1-2-7(10(14)15)4-9(6)13/h1-2,4,13H,3,5H2,(H,14,15).
What are the key properties of 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid?
4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid has a molecular weight of 228.63 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid is sourced from PubChem (CID 118812643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).