(E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one

C31H36N2O4 — CID 139825456

About (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 139825456) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 139825456
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1OCC(O)CN1CCC(O)(c2ccc3ccccc3c2)CC1)N1CCCC1
• InChI: InChI=1S/C31H36N2O4/c34-28(23-37-29-10-4-3-8-25(29)12-14-30(35)33-17-5-6-18-33)22-32-19-15-31(36,16-20-32)27-13-11-24-7-1-2-9-26(24)21-27/h1-4,7-14,21,28,34,36H,5-6,15-20,22-23H2/b14-12+
• InChIKey: VHYQQXXGYDQPDP-WYMLVPIESA-N
• XLogP: 4.20
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 139825456) is (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(/C=C/c1ccccc1OCC(O)CN1CCC(O)(c2ccc3ccccc3c2)CC1)N1CCCC1.

What is the InChIKey of (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is VHYQQXXGYDQPDP-WYMLVPIESA-N. The full InChI is InChI=1S/C31H36N2O4/c34-28(23-37-29-10-4-3-8-25(29)12-14-30(35)33-17-5-6-18-33)22-32-19-15-31(36,16-20-32)27-13-11-24-7-1-2-9-26(24)21-27/h1-4,7-14,21,28,34,36H,5-6,15-20,22-23H2/b14-12+.

What are the key properties of (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?

(E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 500.64 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 139825456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).