5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid

C21H13ClF3N3O4 — CID 50942445

IUPAC5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ccncc12
InChIInChI=1S/C19H12ClN3O2.C2HF3O2/c20-12-2-4-13(5-3-12)22-18-15-7-8-21-10-16(15)14-6-1-11(19(24)25)9-17(14)23-18;3-2(4,5)1(6)7/h1-10H,(H,22,23)(H,24,25);(H,6,7)
InChIKeyLJDOMNKDNNVPRS-UHFFFAOYSA-N
MW463.80 g/mol
LogP5.51
Rot. Bonds3

About 5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid

5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 50942445) has the molecular formula C21H13ClF3N3O4 and a molecular weight of 463.80 g/mol. Its IUPAC name is 5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID50942445
Molecular FormulaC21H13ClF3N3O4
Molecular Weight463.80 g/mol
Exact Mass463.05
IUPAC Name5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ccncc12
InChIInChI=1S/C19H12ClN3O2.C2HF3O2/c20-12-2-4-13(5-3-12)22-18-15-7-8-21-10-16(15)14-6-1-11(19(24)25)9-17(14)23-18;3-2(4,5)1(6)7/h1-10H,(H,22,23)(H,24,25);(H,6,7)
InChIKeyLJDOMNKDNNVPRS-UHFFFAOYSA-N
XLogP5.51
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.80
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid (CID 50942445) is 5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ccncc12.
What is the InChIKey of 5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LJDOMNKDNNVPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2.C2HF3O2/c20-12-2-4-13(5-3-12)22-18-15-7-8-21-10-16(15)14-6-1-11(19(24)25)9-17(14)23-18;3-2(4,5)1(6)7/h1-10H,(H,22,23)(H,24,25);(H,6,7).
What are the key properties of 5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 463.80 g/mol, XLogP of 5.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 50942445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).