3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one

C23H26BrNO4 — CID 90701455

About 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one

3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 90701455) has the molecular formula C23H26BrNO4 and a molecular weight of 460.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
• PubChem CID: 90701455
• Molecular Formula: C23H26BrNO4
• Molecular Weight: 460.37 g/mol
• Exact Mass: 459.10
• IUPAC Name: 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
• SMILES: COc1cc(OC)c(C(=O)C=Cc2ccc(Br)cc2)c(O)c1CN1CCCCC1
• InChI: InChI=1S/C23H26BrNO4/c1-28-20-14-21(29-2)22(19(26)11-8-16-6-9-17(24)10-7-16)23(27)18(20)15-25-12-4-3-5-13-25/h6-11,14,27H,3-5,12-13,15H2,1-2H3
• InChIKey: NBBBZRRWTWAYJC-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.37
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?

The IUPAC name of 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (CID 90701455) is 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is COc1cc(OC)c(C(=O)C=Cc2ccc(Br)cc2)c(O)c1CN1CCCCC1.

What is the InChIKey of 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?

The InChIKey is NBBBZRRWTWAYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO4/c1-28-20-14-21(29-2)22(19(26)11-8-16-6-9-17(24)10-7-16)23(27)18(20)15-25-12-4-3-5-13-25/h6-11,14,27H,3-5,12-13,15H2,1-2H3.

What are the key properties of 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?

3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 460.37 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 90701455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).