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

C12H15ClO4 — CID 104646799

IUPAC5-chloro-2-(4-methoxybutoxy)benzoic acid
SMILESCOCCCCOc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H15ClO4/c1-16-6-2-3-7-17-11-5-4-9(13)8-10(11)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyNJACRVLINOYQHV-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.84
Rot. Bonds7

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

5-chloro-2-(4-methoxybutoxy)benzoic acid (PubChem CID 104646799) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 5-chloro-2-(4-methoxybutoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(4-methoxybutoxy)benzoic acid
PubChem CID104646799
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name5-chloro-2-(4-methoxybutoxy)benzoic acid
SMILESCOCCCCOc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H15ClO4/c1-16-6-2-3-7-17-11-5-4-9(13)8-10(11)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyNJACRVLINOYQHV-UHFFFAOYSA-N
XLogP2.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
2-(3-acetamidopropoxy)-5-chlorobenzoic acid
CID 67057090
5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid
CID 106988297
2-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
5-chloro-2-ethoxybenzoic acid;tungsten
CID 58176486
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid
CID 20988227

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methoxybutoxy)benzoic acid?
The IUPAC name of 5-chloro-2-(4-methoxybutoxy)benzoic acid (CID 104646799) is 5-chloro-2-(4-methoxybutoxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(4-methoxybutoxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(4-methoxybutoxy)benzoic acid is COCCCCOc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(4-methoxybutoxy)benzoic acid?
The InChIKey is NJACRVLINOYQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-16-6-2-3-7-17-11-5-4-9(13)8-10(11)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 5-chloro-2-(4-methoxybutoxy)benzoic acid?
5-chloro-2-(4-methoxybutoxy)benzoic acid has a molecular weight of 258.70 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methoxybutoxy)benzoic acid is sourced from PubChem (CID 104646799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).