4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid

C22H16ClN3O3 — CID 160845537

IUPAC4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C22H16ClN3O3/c23-14-2-1-3-15(11-14)25-22-17-8-9-24-12-18(17)16-5-4-13(10-19(16)26-22)20(27)6-7-21(28)29/h1-5,8-12H,6-7H2,(H,25,26)(H,28,29)
InChIKeyKDXWMEFPBVYNHD-UHFFFAOYSA-N
MW405.84 g/mol
LogP5.23
Rot. Bonds6

About 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid

4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid (PubChem CID 160845537) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid
PubChem CID160845537
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C22H16ClN3O3/c23-14-2-1-3-15(11-14)25-22-17-8-9-24-12-18(17)16-5-4-13(10-19(16)26-22)20(27)6-7-21(28)29/h1-5,8-12H,6-7H2,(H,25,26)(H,28,29)
InChIKeyKDXWMEFPBVYNHD-UHFFFAOYSA-N
XLogP5.23
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.84
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid (CID 160845537) is 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid?
The InChIKey is KDXWMEFPBVYNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c23-14-2-1-3-15(11-14)25-22-17-8-9-24-12-18(17)16-5-4-13(10-19(16)26-22)20(27)6-7-21(28)29/h1-5,8-12H,6-7H2,(H,25,26)(H,28,29).
What are the key properties of 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid?
4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid has a molecular weight of 405.84 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid is sourced from PubChem (CID 160845537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).