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

C20H13ClN2O2 — CID 57399602

IUPAC5-[(3-chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC1=CC(=CC(=C1)Cl)CC2=NC3=C(C=CC(=C3)C(=O)O)C4=C2C=CN=C4
InChIInChI=1S/C20H13ClN2O2/c21-14-3-1-2-12(8-14)9-18-16-6-7-22-11-17(16)15-5-4-13(20(24)25)10-19(15)23-18/h1-8,10-11H,9H2,(H,24,25)
InChIKeyRTRRWIJIXBUDIU-UHFFFAOYSA-N
MW348.80 g/mol
LogP4.50
Rot. Bonds3

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

5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 57399602) has the molecular formula C20H13ClN2O2 and a molecular weight of 348.80 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID57399602
Molecular FormulaC20H13ClN2O2
Molecular Weight348.80 g/mol
Exact Mass348.07
IUPAC Name5-[(3-chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC1=CC(=CC(=C1)Cl)CC2=NC3=C(C=CC(=C3)C(=O)O)C4=C2C=CN=C4
InChIInChI=1S/C20H13ClN2O2/c21-14-3-1-2-12(8-14)9-18-16-6-7-22-11-17(16)15-5-4-13(20(24)25)10-19(15)23-18/h1-8,10-11H,9H2,(H,24,25)
InChIKeyRTRRWIJIXBUDIU-UHFFFAOYSA-N
XLogP4.50
TPSA63.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity488

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 57399602) is 5-[(3-chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid is C1=CC(=CC(=C1)Cl)CC2=NC3=C(C=CC(=C3)C(=O)O)C4=C2C=CN=C4.
What is the InChIKey of 5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is RTRRWIJIXBUDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2/c21-14-3-1-2-12(8-14)9-18-16-6-7-22-11-17(16)15-5-4-13(20(24)25)10-19(15)23-18/h1-8,10-11H,9H2,(H,24,25).
What are the key properties of 5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 348.80 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 57399602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).