4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile

C26H17N3O — CID 69372675

IUPAC4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(ccc3ccccc32)c1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H17N3O/c27-16-19-17-28-26-23-9-5-4-6-18(23)10-15-24(26)25(19)29-20-11-13-22(14-12-20)30-21-7-2-1-3-8-21/h1-15,17H,(H,28,29)
InChIKeyIMKAFFNHHJFKIT-UHFFFAOYSA-N
MW387.44 g/mol
LogP6.80
Rot. Bonds4

About 4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile

4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile (PubChem CID 69372675) has the molecular formula C26H17N3O and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile
PubChem CID69372675
Molecular FormulaC26H17N3O
Molecular Weight387.44 g/mol
Exact Mass387.14
IUPAC Name4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(ccc3ccccc32)c1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H17N3O/c27-16-19-17-28-26-23-9-5-4-6-18(23)10-15-24(26)25(19)29-20-11-13-22(14-12-20)30-21-7-2-1-3-8-21/h1-15,17H,(H,28,29)
InChIKeyIMKAFFNHHJFKIT-UHFFFAOYSA-N
XLogP6.80
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 56.80
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 4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile?
The IUPAC name of 4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile (CID 69372675) is 4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile is N#Cc1cnc2c(ccc3ccccc32)c1Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile?
The InChIKey is IMKAFFNHHJFKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O/c27-16-19-17-28-26-23-9-5-4-6-18(23)10-15-24(26)25(19)29-20-11-13-22(14-12-20)30-21-7-2-1-3-8-21/h1-15,17H,(H,28,29).
What are the key properties of 4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile?
4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile has a molecular weight of 387.44 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 69372675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).