(E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile

C23H25ClN2 — CID 99885776

About (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile

(E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile (PubChem CID 99885776) has the molecular formula C23H25ClN2 and a molecular weight of 364.92 g/mol. Its IUPAC name is (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile
• PubChem CID: 99885776
• Molecular Formula: C23H25ClN2
• Molecular Weight: 364.92 g/mol
• Exact Mass: 364.17
• IUPAC Name: (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile
• SMILES: Cc1cc2c(cc1/C=C(/C#N)c1cccc(Cl)c1)[C@@H](C)CC(C)(C)N2C
• InChI: InChI=1S/C23H25ClN2/c1-15-9-22-21(16(2)13-23(3,4)26(22)5)12-18(15)10-19(14-25)17-7-6-8-20(24)11-17/h6-12,16H,13H2,1-5H3/b19-10-/t16-/m0/s1
• InChIKey: JCIDFIRTQNBYST-WSLMLHKMSA-N
• XLogP: 6.43
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.92
LogP ≤ 5	6.43
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 (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile (CID 99885776) is (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile is Cc1cc2c(cc1/C=C(/C#N)c1cccc(Cl)c1)[C@@H](C)CC(C)(C)N2C.

What is the InChIKey of (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile?

The InChIKey is JCIDFIRTQNBYST-WSLMLHKMSA-N. The full InChI is InChI=1S/C23H25ClN2/c1-15-9-22-21(16(2)13-23(3,4)26(22)5)12-18(15)10-19(14-25)17-7-6-8-20(24)11-17/h6-12,16H,13H2,1-5H3/b19-10-/t16-/m0/s1.

What are the key properties of (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile?

(E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile has a molecular weight of 364.92 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(3-chlorophenyl)-3-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enenitrile is sourced from PubChem (CID 99885776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).