2-chloro-5-(4-hydroxybutoxy)benzoic acid

C11H13ClO4 — CID 106500457

IUPAC2-chloro-5-(4-hydroxybutoxy)benzoic acid
SMILESO=C(O)c1cc(OCCCCO)ccc1Cl
InChIInChI=1S/C11H13ClO4/c12-10-4-3-8(7-9(10)11(14)15)16-6-2-1-5-13/h3-4,7,13H,1-2,5-6H2,(H,14,15)
InChIKeyVMGFGBOMTRJTLT-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.19
Rot. Bonds6

About 2-chloro-5-(4-hydroxybutoxy)benzoic acid

2-chloro-5-(4-hydroxybutoxy)benzoic acid (PubChem CID 106500457) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 2-chloro-5-(4-hydroxybutoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(4-hydroxybutoxy)benzoic acid
PubChem CID106500457
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name2-chloro-5-(4-hydroxybutoxy)benzoic acid
SMILESO=C(O)c1cc(OCCCCO)ccc1Cl
InChIInChI=1S/C11H13ClO4/c12-10-4-3-8(7-9(10)11(14)15)16-6-2-1-5-13/h3-4,7,13H,1-2,5-6H2,(H,14,15)
InChIKeyVMGFGBOMTRJTLT-UHFFFAOYSA-N
XLogP2.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminopropoxy)-2-chlorobenzoic acid
CID 106500800
2-chloro-5-(3-hydroxybutoxy)benzoic acid
CID 106500843
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
2-chloro-5-[[4-(hydroxymethyl)phenyl]methoxy]benzoic acid
CID 106500475
2-chloro-5-(cyanomethoxy)benzoic acid
CID 106500563
5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
CID 106500805
2-chloro-5-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 106500719
3-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid
CID 107702043
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037
2-chloro-5-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106500553
4-(3-hydroxypropoxy)benzoic acid
CID 13423286

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-hydroxybutoxy)benzoic acid?
The IUPAC name of 2-chloro-5-(4-hydroxybutoxy)benzoic acid (CID 106500457) is 2-chloro-5-(4-hydroxybutoxy)benzoic acid.
What is the SMILES notation for 2-chloro-5-(4-hydroxybutoxy)benzoic acid?
The canonical SMILES for 2-chloro-5-(4-hydroxybutoxy)benzoic acid is O=C(O)c1cc(OCCCCO)ccc1Cl.
What is the InChIKey of 2-chloro-5-(4-hydroxybutoxy)benzoic acid?
The InChIKey is VMGFGBOMTRJTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c12-10-4-3-8(7-9(10)11(14)15)16-6-2-1-5-13/h3-4,7,13H,1-2,5-6H2,(H,14,15).
What are the key properties of 2-chloro-5-(4-hydroxybutoxy)benzoic acid?
2-chloro-5-(4-hydroxybutoxy)benzoic acid has a molecular weight of 244.67 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-hydroxybutoxy)benzoic acid is sourced from PubChem (CID 106500457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).