2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid

C18H13Cl5O6 — CID 11799620

IUPAC2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(c2ccc(OCC(=O)O)c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl
InChIInChI=1S/C18H13Cl5O6/c19-11-5-9(1-3-13(11)28-7-15(24)25)17(18(21,22)23)10-2-4-14(12(20)6-10)29-8-16(26)27/h1-6,17H,7-8H2,(H,24,25)(H,26,27)
InChIKeyINNATJFDRFRPKD-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.42
Rot. Bonds8

About 2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid

2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid (PubChem CID 11799620) has the molecular formula C18H13Cl5O6 and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid
PubChem CID11799620
Molecular FormulaC18H13Cl5O6
Molecular Weight502.56 g/mol
Exact Mass499.92
IUPAC Name2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(c2ccc(OCC(=O)O)c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl
InChIInChI=1S/C18H13Cl5O6/c19-11-5-9(1-3-13(11)28-7-15(24)25)17(18(21,22)23)10-2-4-14(12(20)6-10)29-8-16(26)27/h1-6,17H,7-8H2,(H,24,25)(H,26,27)
InChIKeyINNATJFDRFRPKD-UHFFFAOYSA-N
XLogP5.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[1-[5-(carboxymethoxy)-2,4-dichlorophenyl]-2,2,2-trichloroethyl]-2,4-dichlorophenoxy]acetic acid
CID 10698296
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
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
2-[2-chloro-4-[4-(1-morpholin-4-ylethyl)phenyl]phenoxy]acetic acid
CID 122558845
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
2-[2-(carboxymethoxy)-4-propan-2-ylphenoxy]acetic acid
CID 20697686
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
deuterio 2-(2,4-dichlorophenoxy)acetate
CID 138395985
2-(2-chloro-4-phenylphenoxy)-N-methylacetamide
CID 17466417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid (CID 11799620) is 2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid is O=C(O)COc1ccc(C(c2ccc(OCC(=O)O)c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl.
What is the InChIKey of 2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid?
The InChIKey is INNATJFDRFRPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl5O6/c19-11-5-9(1-3-13(11)28-7-15(24)25)17(18(21,22)23)10-2-4-14(12(20)6-10)29-8-16(26)27/h1-6,17H,7-8H2,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid?
2-[4-[1-[4-(carboxymethoxy)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid has a molecular weight of 502.56 g/mol, XLogP of 5.42, 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)-3-chlorophenyl]-2,2,2-trichloroethyl]-2-chlorophenoxy]acetic acid is sourced from PubChem (CID 11799620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).