3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile

C26H17N3O — CID 132849957

IUPAC3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile
SMILESCOc1ccc(-c2cc(-c3cccc(C#N)c3)nc3cnc4ccccc4c23)cc1
InChIInChI=1S/C26H17N3O/c1-30-20-11-9-18(10-12-20)22-14-24(19-6-4-5-17(13-19)15-27)29-25-16-28-23-8-3-2-7-21(23)26(22)25/h2-14,16H,1H3
InChIKeyXNCJWOTVLFQLKD-UHFFFAOYSA-N
MW387.44 g/mol
LogP6.00
Rot. Bonds3

About 3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile

3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile (PubChem CID 132849957) has the molecular formula C26H17N3O and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile
PubChem CID132849957
Molecular FormulaC26H17N3O
Molecular Weight387.44 g/mol
Exact Mass387.14
IUPAC Name3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile
SMILESCOc1ccc(-c2cc(-c3cccc(C#N)c3)nc3cnc4ccccc4c23)cc1
InChIInChI=1S/C26H17N3O/c1-30-20-11-9-18(10-12-20)22-14-24(19-6-4-5-17(13-19)15-27)29-25-16-28-23-8-3-2-7-21(23)26(22)25/h2-14,16H,1H3
InChIKeyXNCJWOTVLFQLKD-UHFFFAOYSA-N
XLogP6.00
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 56.00
H-Bond Donors ≤ 50
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 3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile?
The IUPAC name of 3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile (CID 132849957) is 3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile is COc1ccc(-c2cc(-c3cccc(C#N)c3)nc3cnc4ccccc4c23)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile?
The InChIKey is XNCJWOTVLFQLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O/c1-30-20-11-9-18(10-12-20)22-14-24(19-6-4-5-17(13-19)15-27)29-25-16-28-23-8-3-2-7-21(23)26(22)25/h2-14,16H,1H3.
What are the key properties of 3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile?
3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile has a molecular weight of 387.44 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]benzonitrile is sourced from PubChem (CID 132849957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).