2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

C25H24ClN3O5 — CID 156861583

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCOCCOCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C25H24ClN3O5/c26-18-2-1-3-19(15-18)28-24-21-6-7-27-16-22(21)20-5-4-17(14-23(20)29-24)25(31)34-13-12-33-11-10-32-9-8-30/h1-7,14-16,30H,8-13H2,(H,28,29)
InChIKeyCHAJESTXBBEWIK-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.36
Rot. Bonds11

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 156861583) has the molecular formula C25H24ClN3O5 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID156861583
Molecular FormulaC25H24ClN3O5
Molecular Weight481.94 g/mol
Exact Mass481.14
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCOCCOCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C25H24ClN3O5/c26-18-2-1-3-19(15-18)28-24-21-6-7-27-16-22(21)20-5-4-17(14-23(20)29-24)25(31)34-13-12-33-11-10-32-9-8-30/h1-7,14-16,30H,8-13H2,(H,28,29)
InChIKeyCHAJESTXBBEWIK-UHFFFAOYSA-N
XLogP4.36
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 156861583) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is O=C(OCCOCCOCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is CHAJESTXBBEWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5/c26-18-2-1-3-19(15-18)28-24-21-6-7-27-16-22(21)20-5-4-17(14-23(20)29-24)25(31)34-13-12-33-11-10-32-9-8-30/h1-7,14-16,30H,8-13H2,(H,28,29).
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 481.94 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 156861583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).