(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol

C29H33NO3 — CID 67603491

About (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol

(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 67603491) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

• Compound Name: (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
• PubChem CID: 67603491
• Molecular Formula: C29H33NO3
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.25
• IUPAC Name: (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
• SMILES: Oc1ccc2c(c1)C(c1ccc(OCCCN3CCCCC3)cc1)[C@@H](c1ccccc1)CO2
• InChI: InChI=1S/C29H33NO3/c31-24-12-15-28-26(20-24)29(27(21-33-28)22-8-3-1-4-9-22)23-10-13-25(14-11-23)32-19-7-18-30-16-5-2-6-17-30/h1,3-4,8-15,20,27,29,31H,2,5-7,16-19,21H2/t27-,29?/m1/s1
• InChIKey: HTDSNVFKLCFEPZ-SCBLGKRXSA-N
• XLogP: 5.96
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?

The IUPAC name of (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 67603491) is (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol.

What is the SMILES notation for (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?

The canonical SMILES for (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol is Oc1ccc2c(c1)C(c1ccc(OCCCN3CCCCC3)cc1)[C@@H](c1ccccc1)CO2.

What is the InChIKey of (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?

The InChIKey is HTDSNVFKLCFEPZ-SCBLGKRXSA-N. The full InChI is InChI=1S/C29H33NO3/c31-24-12-15-28-26(20-24)29(27(21-33-28)22-8-3-1-4-9-22)23-10-13-25(14-11-23)32-19-7-18-30-16-5-2-6-17-30/h1,3-4,8-15,20,27,29,31H,2,5-7,16-19,21H2/t27-,29?/m1/s1.

What are the key properties of (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?

(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 443.59 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 67603491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).