1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol

C27H28ClNO — CID 67893663

About 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol

1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol (PubChem CID 67893663) has the molecular formula C27H28ClNO and a molecular weight of 417.98 g/mol. Its IUPAC name is 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
• PubChem CID: 67893663
• Molecular Formula: C27H28ClNO
• Molecular Weight: 417.98 g/mol
• Exact Mass: 417.19
• IUPAC Name: 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
• SMILES: OC(CCN1CC=C(c2ccccc2)CC1)c1ccc(C(Cl)c2ccccc2)cc1
• InChI: InChI=1S/C27H28ClNO/c28-27(24-9-5-2-6-10-24)25-13-11-23(12-14-25)26(30)17-20-29-18-15-22(16-19-29)21-7-3-1-4-8-21/h1-15,26-27,30H,16-20H2
• InChIKey: KVZSEUYSFMYXRB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.98
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?

The IUPAC name of 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol (CID 67893663) is 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol.

What is the SMILES notation for 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?

The canonical SMILES for 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol is OC(CCN1CC=C(c2ccccc2)CC1)c1ccc(C(Cl)c2ccccc2)cc1.

What is the InChIKey of 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?

The InChIKey is KVZSEUYSFMYXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO/c28-27(24-9-5-2-6-10-24)25-13-11-23(12-14-25)26(30)17-20-29-18-15-22(16-19-29)21-7-3-1-4-8-21/h1-15,26-27,30H,16-20H2.

What are the key properties of 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?

1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol has a molecular weight of 417.98 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[chloro(phenyl)methyl]phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol is sourced from PubChem (CID 67893663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).