4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide

C30H32ClN3O3 — CID 16984635

About 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide

4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16984635) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16984635
• Molecular Formula: C30H32ClN3O3
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.21
• IUPAC Name: 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: C/C=C/c1ccc(OCCCn2c(CCCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H32ClN3O3/c1-3-8-22-12-17-27(28(21-22)36-2)37-20-7-19-34-26-10-5-4-9-25(26)33-29(34)11-6-18-32-30(35)23-13-15-24(31)16-14-23/h3-5,8-10,12-17,21H,6-7,11,18-20H2,1-2H3,(H,32,35)/b8-3+
• InChIKey: MKOHEOAIQNDWET-FPYGCLRLSA-N
• XLogP: 6.56
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide (CID 16984635) is 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide.

What is the SMILES notation for 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide?

The canonical SMILES for 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide is C/C=C/c1ccc(OCCCn2c(CCCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide?

The InChIKey is MKOHEOAIQNDWET-FPYGCLRLSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c1-3-8-22-12-17-27(28(21-22)36-2)37-20-7-19-34-26-10-5-4-9-25(26)33-29(34)11-6-18-32-30(35)23-13-15-24(31)16-14-23/h3-5,8-10,12-17,21H,6-7,11,18-20H2,1-2H3,(H,32,35)/b8-3+.

What are the key properties of 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide?

4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 518.06 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16984635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).