(Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile

C23H26N2 — CID 99886091

About (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile

(Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile (PubChem CID 99886091) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile
• PubChem CID: 99886091
• Molecular Formula: C23H26N2
• Molecular Weight: 330.48 g/mol
• Exact Mass: 330.21
• IUPAC Name: (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile
• SMILES: Cc1cc2c(cc1/C=C(\C#N)c1ccccc1)[C@H](C)CC(C)(C)N2C
• InChI: InChI=1S/C23H26N2/c1-16-11-22-21(17(2)14-23(3,4)25(22)5)13-19(16)12-20(15-24)18-9-7-6-8-10-18/h6-13,17H,14H2,1-5H3/b20-12+/t17-/m1/s1
• InChIKey: LHYVVRMOQURJES-XNHPLOEXSA-N
• XLogP: 5.78
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.48
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile?

The IUPAC name of (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile (CID 99886091) is (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile?

The canonical SMILES for (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile is Cc1cc2c(cc1/C=C(\C#N)c1ccccc1)[C@H](C)CC(C)(C)N2C.

What is the InChIKey of (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile?

The InChIKey is LHYVVRMOQURJES-XNHPLOEXSA-N. The full InChI is InChI=1S/C23H26N2/c1-16-11-22-21(17(2)14-23(3,4)25(22)5)13-19(16)12-20(15-24)18-9-7-6-8-10-18/h6-13,17H,14H2,1-5H3/b20-12+/t17-/m1/s1.

What are the key properties of (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile?

(Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile has a molecular weight of 330.48 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 99886091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).