3-chloro-4-(4-methoxybutoxy)benzoic acid

C12H15ClO4 — CID 104646800

IUPAC3-chloro-4-(4-methoxybutoxy)benzoic acid
SMILESCOCCCCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClO4/c1-16-6-2-3-7-17-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyKBILKAPKZQHEIK-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.84
Rot. Bonds7

About 3-chloro-4-(4-methoxybutoxy)benzoic acid

3-chloro-4-(4-methoxybutoxy)benzoic acid (PubChem CID 104646800) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-chloro-4-(4-methoxybutoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(4-methoxybutoxy)benzoic acid
PubChem CID104646800
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name3-chloro-4-(4-methoxybutoxy)benzoic acid
SMILESCOCCCCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClO4/c1-16-6-2-3-7-17-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyKBILKAPKZQHEIK-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

3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
CID 157266381
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methoxybutoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(4-methoxybutoxy)benzoic acid (CID 104646800) is 3-chloro-4-(4-methoxybutoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(4-methoxybutoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(4-methoxybutoxy)benzoic acid is COCCCCOc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(4-methoxybutoxy)benzoic acid?
The InChIKey is KBILKAPKZQHEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-16-6-2-3-7-17-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 3-chloro-4-(4-methoxybutoxy)benzoic acid?
3-chloro-4-(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 3-chloro-4-(4-methoxybutoxy)benzoic acid is sourced from PubChem (CID 104646800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).