2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid

C18H22Cl4O6 — CID 88747117

IUPAC2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid
SMILESCCCCCCOC(C)OC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C18H22Cl4O6/c1-4-5-6-7-8-26-9(2)27-10(3)28-18(25)12-11(17(23)24)13(19)15(21)16(22)14(12)20/h9-10H,4-8H2,1-3H3,(H,23,24)
InChIKeyWHONQYSTDQJOKG-UHFFFAOYSA-N
MW476.18 g/mol
LogP6.46
Rot. Bonds11

About 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid

2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid (PubChem CID 88747117) has the molecular formula C18H22Cl4O6 and a molecular weight of 476.18 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid
PubChem CID88747117
Molecular FormulaC18H22Cl4O6
Molecular Weight476.18 g/mol
Exact Mass474.02
IUPAC Name2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid
SMILESCCCCCCOC(C)OC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C18H22Cl4O6/c1-4-5-6-7-8-26-9(2)27-10(3)28-18(25)12-11(17(23)24)13(19)15(21)16(22)14(12)20/h9-10H,4-8H2,1-3H3,(H,23,24)
InChIKeyWHONQYSTDQJOKG-UHFFFAOYSA-N
XLogP6.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.18
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid (CID 88747117) is 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid is CCCCCCOC(C)OC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid?
The InChIKey is WHONQYSTDQJOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl4O6/c1-4-5-6-7-8-26-9(2)27-10(3)28-18(25)12-11(17(23)24)13(19)15(21)16(22)14(12)20/h9-10H,4-8H2,1-3H3,(H,23,24).
What are the key properties of 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid?
2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid has a molecular weight of 476.18 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[1-(1-hexoxyethoxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 88747117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).