4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid

C10H11ClO5 — CID 82842018

IUPAC4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCC(O)CO
InChIInChI=1S/C10H11ClO5/c11-6-1-2-8(10(14)15)9(3-6)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15)
InChIKeyLICDVMRKFNEBPT-UHFFFAOYSA-N
MW246.65 g/mol
LogP0.77
Rot. Bonds5

About 4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid

4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid (PubChem CID 82842018) has the molecular formula C10H11ClO5 and a molecular weight of 246.65 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
PubChem CID82842018
Molecular FormulaC10H11ClO5
Molecular Weight246.65 g/mol
Exact Mass246.03
IUPAC Name4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCC(O)CO
InChIInChI=1S/C10H11ClO5/c11-6-1-2-8(10(14)15)9(3-6)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15)
InChIKeyLICDVMRKFNEBPT-UHFFFAOYSA-N
XLogP0.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
2-(2,3-dihydroxypropoxy)-5-fluorobenzoic acid
CID 82843214
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
4-chloro-2-(3-chloroprop-2-enoxy)benzoic acid
CID 60676432
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid
CID 106988297
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzoic acid
CID 63463866
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
CID 79679785
5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid
CID 79682685

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid?
The IUPAC name of 4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid (CID 82842018) is 4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid?
The canonical SMILES for 4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid is O=C(O)c1ccc(Cl)cc1OCC(O)CO.
What is the InChIKey of 4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid?
The InChIKey is LICDVMRKFNEBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO5/c11-6-1-2-8(10(14)15)9(3-6)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15).
What are the key properties of 4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid?
4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid has a molecular weight of 246.65 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid is sourced from PubChem (CID 82842018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).