4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid

C18H15Cl5O6 — CID 70569666

IUPAC4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
SMILESO=C(O)CCCOc1ccc(Cl)cc1Cl.O=C(O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H10Cl2O3.C8H5Cl3O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14;9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h3-4,6H,1-2,5H2,(H,13,14);1-2H,3H2,(H,12,13)
InChIKeyXDMKGAZCPHTPIS-UHFFFAOYSA-N
MW504.58 g/mol
LogP6.35
Rot. Bonds8

About 4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid

4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid (PubChem CID 70569666) has the molecular formula C18H15Cl5O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
PubChem CID70569666
Molecular FormulaC18H15Cl5O6
Molecular Weight504.58 g/mol
Exact Mass501.93
IUPAC Name4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
SMILESO=C(O)CCCOc1ccc(Cl)cc1Cl.O=C(O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H10Cl2O3.C8H5Cl3O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14;9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h3-4,6H,1-2,5H2,(H,13,14);1-2H,3H2,(H,12,13)
InChIKeyXDMKGAZCPHTPIS-UHFFFAOYSA-N
XLogP6.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
deuterio 2-(2,4-dichlorophenoxy)acetate
CID 138395985
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate
CID 67858556
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid?
The IUPAC name of 4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid (CID 70569666) is 4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid?
The canonical SMILES for 4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid is O=C(O)CCCOc1ccc(Cl)cc1Cl.O=C(O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid?
The InChIKey is XDMKGAZCPHTPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3.C8H5Cl3O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14;9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h3-4,6H,1-2,5H2,(H,13,14);1-2H,3H2,(H,12,13).
What are the key properties of 4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid?
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid has a molecular weight of 504.58 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid is sourced from PubChem (CID 70569666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).