2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid

C23H24ClFN2O6 — CID 70470482

IUPAC2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid
SMILESCCOCCOCCc1c(C(OC)C(=O)O)ccc(Oc2cnc3cc(Cl)ccc3n2)c1F
InChIInChI=1S/C23H24ClFN2O6/c1-3-31-10-11-32-9-8-15-16(22(30-2)23(28)29)5-7-19(21(15)25)33-20-13-26-18-12-14(24)4-6-17(18)27-20/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,28,29)
InChIKeyQLBDTBSGHZIUGG-UHFFFAOYSA-N
MW478.90 g/mol
LogP4.58
Rot. Bonds12

About 2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid

2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid (PubChem CID 70470482) has the molecular formula C23H24ClFN2O6 and a molecular weight of 478.90 g/mol. Its IUPAC name is 2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid
PubChem CID70470482
Molecular FormulaC23H24ClFN2O6
Molecular Weight478.90 g/mol
Exact Mass478.13
IUPAC Name2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid
SMILESCCOCCOCCc1c(C(OC)C(=O)O)ccc(Oc2cnc3cc(Cl)ccc3n2)c1F
InChIInChI=1S/C23H24ClFN2O6/c1-3-31-10-11-32-9-8-15-16(22(30-2)23(28)29)5-7-19(21(15)25)33-20-13-26-18-12-14(24)4-6-17(18)27-20/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,28,29)
InChIKeyQLBDTBSGHZIUGG-UHFFFAOYSA-N
XLogP4.58
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid?
The IUPAC name of 2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid (CID 70470482) is 2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid?
The canonical SMILES for 2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid is CCOCCOCCc1c(C(OC)C(=O)O)ccc(Oc2cnc3cc(Cl)ccc3n2)c1F.
What is the InChIKey of 2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid?
The InChIKey is QLBDTBSGHZIUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O6/c1-3-31-10-11-32-9-8-15-16(22(30-2)23(28)29)5-7-19(21(15)25)33-20-13-26-18-12-14(24)4-6-17(18)27-20/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid?
2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid has a molecular weight of 478.90 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloroquinoxalin-2-yl)oxy-2-[2-(2-ethoxyethoxy)ethyl]-3-fluorophenyl]-2-methoxyacetic acid is sourced from PubChem (CID 70470482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).