5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid

C25H17N3O3 — CID 50942533

IUPAC5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(Oc3ccccc3)c1)c1ccncc12
InChIInChI=1S/C25H17N3O3/c29-25(30)16-9-10-20-22-15-26-12-11-21(22)24(28-23(20)13-16)27-17-5-4-8-19(14-17)31-18-6-2-1-3-7-18/h1-15H,(H,27,28)(H,29,30)
InChIKeyJPBBTTJULJWZAL-UHFFFAOYSA-N
MW407.43 g/mol
LogP6.02
Rot. Bonds5

About 5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid

5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 50942533) has the molecular formula C25H17N3O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID50942533
Molecular FormulaC25H17N3O3
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Name5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(Oc3ccccc3)c1)c1ccncc12
InChIInChI=1S/C25H17N3O3/c29-25(30)16-9-10-20-22-15-26-12-11-21(22)24(28-23(20)13-16)27-17-5-4-8-19(14-17)31-18-6-2-1-3-7-18/h1-15H,(H,27,28)(H,29,30)
InChIKeyJPBBTTJULJWZAL-UHFFFAOYSA-N
XLogP6.02
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 56.02
H-Bond Donors ≤ 52
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-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 50942533) is 5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1cccc(Oc3ccccc3)c1)c1ccncc12.
What is the InChIKey of 5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is JPBBTTJULJWZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3/c29-25(30)16-9-10-20-22-15-26-12-11-21(22)24(28-23(20)13-16)27-17-5-4-8-19(14-17)31-18-6-2-1-3-7-18/h1-15H,(H,27,28)(H,29,30).
What are the key properties of 5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 50942533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).