1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid

C26H28Cl2N2O4 — CID 173225871

About 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid

1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 173225871) has the molecular formula C26H28Cl2N2O4 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
• PubChem CID: 173225871
• Molecular Formula: C26H28Cl2N2O4
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.14
• IUPAC Name: 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(c2cccc(-c3ccc(Cl)c(Cl)c3/C=C/C(=O)N3CCC(O)CC3)c2)CC1
• InChI: InChI=1S/C26H28Cl2N2O4/c27-23-6-4-21(22(25(23)28)5-7-24(32)30-14-10-20(31)11-15-30)18-2-1-3-19(16-18)29-12-8-17(9-13-29)26(33)34/h1-7,16-17,20,31H,8-15H2,(H,33,34)/b7-5+
• InChIKey: NFIOMIUSYXVPFE-FNORWQNLSA-N
• XLogP: 4.96
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid (CID 173225871) is 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc(-c3ccc(Cl)c(Cl)c3/C=C/C(=O)N3CCC(O)CC3)c2)CC1.

What is the InChIKey of 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid?

The InChIKey is NFIOMIUSYXVPFE-FNORWQNLSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4/c27-23-6-4-21(22(25(23)28)5-7-24(32)30-14-10-20(31)11-15-30)18-2-1-3-19(16-18)29-12-8-17(9-13-29)26(33)34/h1-7,16-17,20,31H,8-15H2,(H,33,34)/b7-5+.

What are the key properties of 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid?

1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 503.43 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 173225871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).