2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid

C18H11Cl7O6 — CID 10698296

IUPAC2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid
SMILESO=C(O)COc1cc(C(c2cc(OCC(=O)O)c(Cl)cc2Cl)C(Cl)(Cl)Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H11Cl7O6/c19-9-3-11(21)13(30-5-15(26)27)1-7(9)17(18(23,24)25)8-2-14(31-6-16(28)29)12(22)4-10(8)20/h1-4,17H,5-6H2,(H,26,27)(H,28,29)
InChIKeyWJAGZYZVDCZXLO-UHFFFAOYSA-N
MW571.45 g/mol
LogP6.73
Rot. Bonds8

About 2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid

2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid (PubChem CID 10698296) has the molecular formula C18H11Cl7O6 and a molecular weight of 571.45 g/mol. Its IUPAC name is 2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid
PubChem CID10698296
Molecular FormulaC18H11Cl7O6
Molecular Weight571.45 g/mol
Exact Mass567.84
IUPAC Name2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid
SMILESO=C(O)COc1cc(C(c2cc(OCC(=O)O)c(Cl)cc2Cl)C(Cl)(Cl)Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H11Cl7O6/c19-9-3-11(21)13(30-5-15(26)27)1-7(9)17(18(23,24)25)8-2-14(31-6-16(28)29)12(22)4-10(8)20/h1-4,17H,5-6H2,(H,26,27)(H,28,29)
InChIKeyWJAGZYZVDCZXLO-UHFFFAOYSA-N
XLogP6.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.45
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid?
The IUPAC name of 2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid (CID 10698296) is 2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid.
What is the SMILES notation for 2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid?
The canonical SMILES for 2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid is O=C(O)COc1cc(C(c2cc(OCC(=O)O)c(Cl)cc2Cl)C(Cl)(Cl)Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid?
The InChIKey is WJAGZYZVDCZXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl7O6/c19-9-3-11(21)13(30-5-15(26)27)1-7(9)17(18(23,24)25)8-2-14(31-6-16(28)29)12(22)4-10(8)20/h1-4,17H,5-6H2,(H,26,27)(H,28,29).
What are the key properties of 2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid?
2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid has a molecular weight of 571.45 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid is sourced from PubChem (CID 10698296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).