1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol

C30H33NO4S — CID 140989368

About 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol

1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol (PubChem CID 140989368) has the molecular formula C30H33NO4S and a molecular weight of 503.66 g/mol. Its IUPAC name is 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol
• PubChem CID: 140989368
• Molecular Formula: C30H33NO4S
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.21
• IUPAC Name: 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol
• SMILES: Oc1ccc2ccccc2c1COC1CNCCC1c1ccc(OCCCOCc2ccsc2)cc1
• InChI: InChI=1S/C30H33NO4S/c32-29-11-8-23-4-1-2-5-26(23)28(29)20-35-30-18-31-14-12-27(30)24-6-9-25(10-7-24)34-16-3-15-33-19-22-13-17-36-21-22/h1-2,4-11,13,17,21,27,30-32H,3,12,14-16,18-20H2
• InChIKey: ZLBQQRGLDOIERQ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 59.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol?

The IUPAC name of 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol (CID 140989368) is 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol.

What is the SMILES notation for 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol?

The canonical SMILES for 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol is Oc1ccc2ccccc2c1COC1CNCCC1c1ccc(OCCCOCc2ccsc2)cc1.

What is the InChIKey of 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol?

The InChIKey is ZLBQQRGLDOIERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4S/c32-29-11-8-23-4-1-2-5-26(23)28(29)20-35-30-18-31-14-12-27(30)24-6-9-25(10-7-24)34-16-3-15-33-19-22-13-17-36-21-22/h1-2,4-11,13,17,21,27,30-32H,3,12,14-16,18-20H2.

What are the key properties of 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol?

1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol has a molecular weight of 503.66 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol is sourced from PubChem (CID 140989368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).