3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H35FN4O4 — CID 130312221

About 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 130312221) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 130312221
• Molecular Formula: C32H35FN4O4
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.26
• IUPAC Name: 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=C(/C=C\C(=C/C)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CN1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C32H35FN4O4/c1-3-23(8-7-22(2)19-35-15-17-36(18-16-35)25-11-9-24(33)10-12-25)21-41-29-6-4-5-26-27(29)20-37(32(26)40)28-13-14-30(38)34-31(28)39/h3-12,28H,2,13-21H2,1H3,(H,34,38,39)/b8-7-,23-3+
• InChIKey: VPDNYBOPZMNWSS-MWVWOVBWSA-N
• XLogP: 3.85
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 130312221) is 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=C(/C=C\C(=C/C)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CN1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VPDNYBOPZMNWSS-MWVWOVBWSA-N. The full InChI is InChI=1S/C32H35FN4O4/c1-3-23(8-7-22(2)19-35-15-17-36(18-16-35)25-11-9-24(33)10-12-25)21-41-29-6-4-5-26-27(29)20-37(32(26)40)28-13-14-30(38)34-31(28)39/h3-12,28H,2,13-21H2,1H3,(H,34,38,39)/b8-7-,23-3+.

What are the key properties of 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 558.65 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(2E,3Z)-2-ethylidene-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]hexa-3,5-dienoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 130312221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).