(4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate

C₂₀H₂₀BrNO₂ — CID 167316068

About (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate

(4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 167316068) has the molecular formula C₂₀H₂₀BrNO₂ and a molecular weight of 386.29 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate
• PubChem CID: 167316068
• Molecular Formula: C₂₀H₂₀BrNO₂
• Molecular Weight: 386.29 g/mol
• Exact Mass: 385.07
• IUPAC Name: (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1cccc(Br)c1)OC1(c2ccccc2)CCNCC1
• InChI: InChI=1S/C20H20BrNO2/c21-18-8-4-5-16(15-18)9-10-19(23)24-20(11-13-22-14-12-20)17-6-2-1-3-7-17/h1-10,15,22H,11-14H2/b10-9+
• InChIKey: VOTYJQGQJYYAMC-MDZDMXLPSA-N
• XLogP: 4.28
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.29
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate?

The IUPAC name of (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate (CID 167316068) is (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate.

What is the SMILES notation for (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate?

The canonical SMILES for (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Br)c1)OC1(c2ccccc2)CCNCC1.

What is the InChIKey of (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate?

The InChIKey is VOTYJQGQJYYAMC-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20BrNO2/c21-18-8-4-5-16(15-18)9-10-19(23)24-20(11-13-22-14-12-20)17-6-2-1-3-7-17/h1-10,15,22H,11-14H2/b10-9+.

What are the key properties of (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate?

(4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 386.29 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 167316068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167316068 — identifiers, structure, computed properties (public domain)

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