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

C16H11Cl5O4 — CID 57350820

IUPAC2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid
SMILESO=C(O)C(CCOc1cc(Cl)c(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl5O4/c17-8-1-2-13(11(20)5-8)25-14(16(22)23)3-4-24-15-7-10(19)9(18)6-12(15)21/h1-2,5-7,14H,3-4H2,(H,22,23)
InChIKeyYNAVHPZWVIJKDT-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.25
Rot. Bonds7

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

2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid (PubChem CID 57350820) has the molecular formula C16H11Cl5O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid
PubChem CID57350820
Molecular FormulaC16H11Cl5O4
Molecular Weight444.53 g/mol
Exact Mass441.91
IUPAC Name2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid
SMILESO=C(O)C(CCOc1cc(Cl)c(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl5O4/c17-8-1-2-13(11(20)5-8)25-14(16(22)23)3-4-24-15-7-10(19)9(18)6-12(15)21/h1-2,5-7,14H,3-4H2,(H,22,23)
InChIKeyYNAVHPZWVIJKDT-UHFFFAOYSA-N
XLogP6.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid
CID 175933797
4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid
CID 57323822
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate
CID 57371473
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid
CID 67631738
(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
CID 73347301
2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
CID 54933483
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid?
The IUPAC name of 2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid (CID 57350820) is 2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid is O=C(O)C(CCOc1cc(Cl)c(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid?
The InChIKey is YNAVHPZWVIJKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl5O4/c17-8-1-2-13(11(20)5-8)25-14(16(22)23)3-4-24-15-7-10(19)9(18)6-12(15)21/h1-2,5-7,14H,3-4H2,(H,22,23).
What are the key properties of 2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid?
2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid has a molecular weight of 444.53 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid is sourced from PubChem (CID 57350820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).