[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol

C25H31Cl2N3O2 — CID 149358997

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol (PubChem CID 149358997) has the molecular formula C25H31Cl2N3O2 and a molecular weight of 476.45 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol
• PubChem CID: 149358997
• Molecular Formula: C25H31Cl2N3O2
• Molecular Weight: 476.45 g/mol
• Exact Mass: 475.18
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol
• SMILES: C=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1CO
• InChI: InChI=1S/C25H31Cl2N3O2/c1-19-7-8-20-9-10-21(17-24(20)30(19)18-31)32-16-3-2-11-28-12-14-29(15-13-28)23-6-4-5-22(26)25(23)27/h4-6,9-10,17,31H,1-3,7-8,11-16,18H2
• InChIKey: YHNQBPXLPODSEP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 39.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.45
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol (CID 149358997) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol is C=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1CO.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol?

The InChIKey is YHNQBPXLPODSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O2/c1-19-7-8-20-9-10-21(17-24(20)30(19)18-31)32-16-3-2-11-28-12-14-29(15-13-28)23-6-4-5-22(26)25(23)27/h4-6,9-10,17,31H,1-3,7-8,11-16,18H2.

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol has a molecular weight of 476.45 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol is sourced from PubChem (CID 149358997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).