[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone

C29H26ClN5O3 — CID 122439251

About [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone

[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 122439251) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• PubChem CID: 122439251
• Molecular Formula: C29H26ClN5O3
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.17
• IUPAC Name: [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
• InChI: InChI=1S/C29H26ClN5O3/c30-26-17-23(16-24(18-26)20-32-11-10-31-21-32)5-4-22-6-8-27(9-7-22)33-12-14-34(15-13-33)29(36)25-2-1-3-28(19-25)35(37)38/h1-11,16-19,21H,12-15,20H2/b5-4+
• InChIKey: KWFBNXKZPFTQGK-SNAWJCMRSA-N
• XLogP: 5.63
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

The IUPAC name of [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 122439251) is [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

What is the SMILES notation for [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

The canonical SMILES for [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1.

What is the InChIKey of [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

The InChIKey is KWFBNXKZPFTQGK-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c30-26-17-23(16-24(18-26)20-32-11-10-31-21-32)5-4-22-6-8-27(9-7-22)33-12-14-34(15-13-33)29(36)25-2-1-3-28(19-25)35(37)38/h1-11,16-19,21H,12-15,20H2/b5-4+.

What are the key properties of [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 528.01 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 122439251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).