7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol

C₂₉H₃₁NO₃ — CID 155529729

About 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol

7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol (PubChem CID 155529729) has the molecular formula C₂₉H₃₁NO₃ and a molecular weight of 441.57 g/mol. Its IUPAC name is 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol
• PubChem CID: 155529729
• Molecular Formula: C₂₉H₃₁NO₃
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.23
• IUPAC Name: 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol
• SMILES: CCCN1CC[C@H](Oc2ccc(C3=C(c4ccc(O)cc4)CCc4ccc(O)cc43)cc2)C1
• InChI: InChI=1S/C29H31NO3/c1-2-16-30-17-15-26(19-30)33-25-12-6-22(7-13-25)29-27(20-3-9-23(31)10-4-20)14-8-21-5-11-24(32)18-28(21)29/h3-7,9-13,18,26,31-32H,2,8,14-17,19H2,1H3/t26-/m0/s1
• InChIKey: NPMSBEJMAFEJTN-SANMLTNESA-N
• XLogP: 5.87
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol?

The IUPAC name of 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol (CID 155529729) is 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol.

What is the SMILES notation for 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol?

The canonical SMILES for 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol is CCCN1CC[C@H](Oc2ccc(C3=C(c4ccc(O)cc4)CCc4ccc(O)cc43)cc2)C1.

What is the InChIKey of 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol?

The InChIKey is NPMSBEJMAFEJTN-SANMLTNESA-N. The full InChI is InChI=1S/C29H31NO3/c1-2-16-30-17-15-26(19-30)33-25-12-6-22(7-13-25)29-27(20-3-9-23(31)10-4-20)14-8-21-5-11-24(32)18-28(21)29/h3-7,9-13,18,26,31-32H,2,8,14-17,19H2,1H3/t26-/m0/s1.

What are the key properties of 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol?

7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol has a molecular weight of 441.57 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol is sourced from PubChem (CID 155529729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155529729 — identifiers, structure, computed properties (public domain)

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