3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride

C28H31ClFN3O5 — CID 57402524

About 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride

3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride (PubChem CID 57402524) has the molecular formula C28H31ClFN3O5 and a molecular weight of 544.02 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride
• PubChem CID: 57402524
• Molecular Formula: C28H31ClFN3O5
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.19
• IUPAC Name: 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride
• SMILES: Cl.O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C28H30FN3O5.ClH/c29-22-8-5-21(6-9-22)7-14-27(34)26-3-1-2-4-28(26)37-20-25(33)19-30-15-17-31(18-16-30)23-10-12-24(13-11-23)32(35)36;/h1-6,8-13,25,33H,7,14-20H2;1H
• InChIKey: QEQSGTNUEQJXEU-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 96.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride?

The IUPAC name of 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride (CID 57402524) is 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride.

What is the SMILES notation for 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride?

The canonical SMILES for 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride is Cl.O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride?

The InChIKey is QEQSGTNUEQJXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O5.ClH/c29-22-8-5-21(6-9-22)7-14-27(34)26-3-1-2-4-28(26)37-20-25(33)19-30-15-17-31(18-16-30)23-10-12-24(13-11-23)32(35)36;/h1-6,8-13,25,33H,7,14-20H2;1H.

What are the key properties of 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride?

3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride has a molecular weight of 544.02 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 57402524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).