4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid

C19H19Cl3O6 — CID 67853868

IUPAC4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
SMILESCc1cc(Cl)ccc1OCCCC(=O)O.O=C(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13ClO3.C8H6Cl2O3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h4-5,7H,2-3,6H2,1H3,(H,13,14);1-3H,4H2,(H,11,12)
InChIKeyZXWTUSLVJWXKOK-UHFFFAOYSA-N
MW449.71 g/mol
LogP5.35
Rot. Bonds8

About 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid

4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid (PubChem CID 67853868) has the molecular formula C19H19Cl3O6 and a molecular weight of 449.71 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
PubChem CID67853868
Molecular FormulaC19H19Cl3O6
Molecular Weight449.71 g/mol
Exact Mass448.02
IUPAC Name4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
SMILESCc1cc(Cl)ccc1OCCCC(=O)O.O=C(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13ClO3.C8H6Cl2O3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h4-5,7H,2-3,6H2,1H3,(H,13,14);1-3H,4H2,(H,11,12)
InChIKeyZXWTUSLVJWXKOK-UHFFFAOYSA-N
XLogP5.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.71
LogP ≤ 55.35
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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Related Compounds

4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid
CID 67631738
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 22504785
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456
2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate
CID 67858556
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid (CID 67853868) is 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid is Cc1cc(Cl)ccc1OCCCC(=O)O.O=C(O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid?
The InChIKey is ZXWTUSLVJWXKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3.C8H6Cl2O3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h4-5,7H,2-3,6H2,1H3,(H,13,14);1-3H,4H2,(H,11,12).
What are the key properties of 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid?
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid has a molecular weight of 449.71 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid is sourced from PubChem (CID 67853868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).