(Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile

C25H29ClN2 — CID 50862581

About (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile

(Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile (PubChem CID 50862581) has the molecular formula C25H29ClN2 and a molecular weight of 392.97 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
• PubChem CID: 50862581
• Molecular Formula: C25H29ClN2
• Molecular Weight: 392.97 g/mol
• Exact Mass: 392.20
• IUPAC Name: (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
• SMILES: CCCN1c2cc(C)c(/C=C(\C#N)c3ccc(Cl)cc3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H29ClN2/c1-6-11-28-24-12-17(2)20(14-23(24)18(3)15-25(28,4)5)13-21(16-27)19-7-9-22(26)10-8-19/h7-10,12-14,18H,6,11,15H2,1-5H3/b21-13+
• InChIKey: SBQFNLSDFMZCIN-FYJGNVAPSA-N
• XLogP: 7.21
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.97
LogP ≤ 5	7.21
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)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

The IUPAC name of (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile (CID 50862581) is (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile is CCCN1c2cc(C)c(/C=C(\C#N)c3ccc(Cl)cc3)cc2C(C)CC1(C)C.

What is the InChIKey of (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

The InChIKey is SBQFNLSDFMZCIN-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H29ClN2/c1-6-11-28-24-12-17(2)20(14-23(24)18(3)15-25(28,4)5)13-21(16-27)19-7-9-22(26)10-8-19/h7-10,12-14,18H,6,11,15H2,1-5H3/b21-13+.

What are the key properties of (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

(Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile has a molecular weight of 392.97 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 50862581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).