3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile

C28H24ClN3O — CID 70169800

About 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile

3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile (PubChem CID 70169800) has the molecular formula C28H24ClN3O and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile
• PubChem CID: 70169800
• Molecular Formula: C28H24ClN3O
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.16
• IUPAC Name: 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile
• SMILES: N#CCCNC/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C28H24ClN3O/c29-25-11-6-21(7-12-25)18-24(19-31-17-3-16-30)22-9-14-27(15-10-22)33-20-26-13-8-23-4-1-2-5-28(23)32-26/h1-2,4-15,18,31H,3,17,19-20H2/b24-18-
• InChIKey: APNPTLYHPFJTAH-MOHJPFBDSA-N
• XLogP: 6.51
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile?

The IUPAC name of 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile (CID 70169800) is 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile.

What is the SMILES notation for 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile?

The canonical SMILES for 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile is N#CCCNC/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.

What is the InChIKey of 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile?

The InChIKey is APNPTLYHPFJTAH-MOHJPFBDSA-N. The full InChI is InChI=1S/C28H24ClN3O/c29-25-11-6-21(7-12-25)18-24(19-31-17-3-16-30)22-9-14-27(15-10-22)33-20-26-13-8-23-4-1-2-5-28(23)32-26/h1-2,4-15,18,31H,3,17,19-20H2/b24-18-.

What are the key properties of 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile?

3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile has a molecular weight of 453.97 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile is sourced from PubChem (CID 70169800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).