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

C21H16ClN3O3 — CID 156861586

IUPAC2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C21H16ClN3O3/c22-14-2-1-3-15(11-14)24-20-17-6-7-23-12-18(17)16-5-4-13(10-19(16)25-20)21(27)28-9-8-26/h1-7,10-12,26H,8-9H2,(H,24,25)
InChIKeyOEZBNMVDJLSIKU-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.33
Rot. Bonds5

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

2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 156861586) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID156861586
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C21H16ClN3O3/c22-14-2-1-3-15(11-14)24-20-17-6-7-23-12-18(17)16-5-4-13(10-19(16)25-20)21(27)28-9-8-26/h1-7,10-12,26H,8-9H2,(H,24,25)
InChIKeyOEZBNMVDJLSIKU-UHFFFAOYSA-N
XLogP4.33
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 156861586) is 2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is O=C(OCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is OEZBNMVDJLSIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c22-14-2-1-3-15(11-14)24-20-17-6-7-23-12-18(17)16-5-4-13(10-19(16)25-20)21(27)28-9-8-26/h1-7,10-12,26H,8-9H2,(H,24,25).
What are the key properties of 2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 156861586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).