2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid

C20H19Cl3O6 — CID 10695332

IUPAC2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1C(c1ccc(OCC(=O)O)cc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C20H19Cl3O6/c1-11-7-13(28-9-17(24)25)3-5-15(11)19(20(21,22)23)16-6-4-14(8-12(16)2)29-10-18(26)27/h3-8,19H,9-10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyVJVSRZPLPAWEEF-UHFFFAOYSA-N
MW461.73 g/mol
LogP4.73
Rot. Bonds8

About 2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid

2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid (PubChem CID 10695332) has the molecular formula C20H19Cl3O6 and a molecular weight of 461.73 g/mol. Its IUPAC name is 2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid
PubChem CID10695332
Molecular FormulaC20H19Cl3O6
Molecular Weight461.73 g/mol
Exact Mass460.02
IUPAC Name2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1C(c1ccc(OCC(=O)O)cc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C20H19Cl3O6/c1-11-7-13(28-9-17(24)25)3-5-15(11)19(20(21,22)23)16-6-4-14(8-12(16)2)29-10-18(26)27/h3-8,19H,9-10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyVJVSRZPLPAWEEF-UHFFFAOYSA-N
XLogP4.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.73
LogP ≤ 54.73
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-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid (CID 10695332) is 2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1C(c1ccc(OCC(=O)O)cc1C)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid?
The InChIKey is VJVSRZPLPAWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3O6/c1-11-7-13(28-9-17(24)25)3-5-15(11)19(20(21,22)23)16-6-4-14(8-12(16)2)29-10-18(26)27/h3-8,19H,9-10H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid?
2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid has a molecular weight of 461.73 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(carboxymethoxy)-2-methylphenyl]-2,2,2-trichloroethyl]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 10695332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).