3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid

C13H14Cl2O6 — CID 169494447

IUPAC3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid
SMILESCOc1c(Cl)cc(OCCCCC(=O)O)c(Cl)c1C(=O)O
InChIInChI=1S/C13H14Cl2O6/c1-20-12-7(14)6-8(11(15)10(12)13(18)19)21-5-3-2-4-9(16)17/h6H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyAPASXIWPYSXQJH-UHFFFAOYSA-N
MW337.16 g/mol
LogP3.33
Rot. Bonds8

About 3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid

3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid (PubChem CID 169494447) has the molecular formula C13H14Cl2O6 and a molecular weight of 337.16 g/mol. Its IUPAC name is 3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid.

Molecular Properties

Compound Name3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid
PubChem CID169494447
Molecular FormulaC13H14Cl2O6
Molecular Weight337.16 g/mol
Exact Mass336.02
IUPAC Name3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid
SMILESCOc1c(Cl)cc(OCCCCC(=O)O)c(Cl)c1C(=O)O
InChIInChI=1S/C13H14Cl2O6/c1-20-12-7(14)6-8(11(15)10(12)13(18)19)21-5-3-2-4-9(16)17/h6H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyAPASXIWPYSXQJH-UHFFFAOYSA-N
XLogP3.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid?
The IUPAC name of 3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid (CID 169494447) is 3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid.
What is the SMILES notation for 3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid?
The canonical SMILES for 3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid is COc1c(Cl)cc(OCCCCC(=O)O)c(Cl)c1C(=O)O.
What is the InChIKey of 3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid?
The InChIKey is APASXIWPYSXQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O6/c1-20-12-7(14)6-8(11(15)10(12)13(18)19)21-5-3-2-4-9(16)17/h6H,2-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid?
3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid has a molecular weight of 337.16 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid is sourced from PubChem (CID 169494447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).