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

C25H17N3O3 — CID 50942532

IUPAC5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(Oc3ccccc3)cc1)c1ccncc12
InChIInChI=1S/C25H17N3O3/c29-25(30)16-6-11-20-22-15-26-13-12-21(22)24(28-23(20)14-16)27-17-7-9-19(10-8-17)31-18-4-2-1-3-5-18/h1-15H,(H,27,28)(H,29,30)
InChIKeyABSTXYYZSHRIPC-UHFFFAOYSA-N
MW407.43 g/mol
LogP6.02
Rot. Bonds5

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

5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 50942532) has the molecular formula C25H17N3O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID50942532
Molecular FormulaC25H17N3O3
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Name5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(Oc3ccccc3)cc1)c1ccncc12
InChIInChI=1S/C25H17N3O3/c29-25(30)16-6-11-20-22-15-26-13-12-21(22)24(28-23(20)14-16)27-17-7-9-19(10-8-17)31-18-4-2-1-3-5-18/h1-15H,(H,27,28)(H,29,30)
InChIKeyABSTXYYZSHRIPC-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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Related Compounds

US11866436, Example 168
CID 164915043
US11866436, Example 7
CID 164914982
US11866436, Example 93
CID 164915133
3-Phenyl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10181815
4-[[11-[(2,4-Diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid
CID 11168298
3-Naphthalen-2-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10117329
3-Biphenyl-4-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10118705
5-[2-(Trifluoromethoxy)phenyl]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253932
5-Anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942245
5-[2-(Dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942338
5-(Cyclopentylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942339
5-(Cyclopropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942342

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 50942532) is 5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1ccc(Oc3ccccc3)cc1)c1ccncc12.
What is the InChIKey of 5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is ABSTXYYZSHRIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3/c29-25(30)16-6-11-20-22-15-26-13-12-21(22)24(28-23(20)14-16)27-17-7-9-19(10-8-17)31-18-4-2-1-3-5-18/h1-15H,(H,27,28)(H,29,30).
What are the key properties of 5-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-(4-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-(4-phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 50942532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).