2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide

C30H32ClN3O4 — CID 16978846

About 2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide

2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16978846) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16978846
• Molecular Formula: C30H32ClN3O4
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: C/C=C/c1ccc(OCCCn2c(CCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H32ClN3O4/c1-3-7-22-10-15-27(28(20-22)36-2)37-19-6-18-34-26-9-5-4-8-25(26)33-29(34)16-17-32-30(35)21-38-24-13-11-23(31)12-14-24/h3-5,7-15,20H,6,16-19,21H2,1-2H3,(H,32,35)/b7-3+
• InChIKey: IBYDGSYPBLZINL-XVNBXDOJSA-N
• XLogP: 5.94
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide (CID 16978846) is 2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide is C/C=C/c1ccc(OCCCn2c(CCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is IBYDGSYPBLZINL-XVNBXDOJSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-3-7-22-10-15-27(28(20-22)36-2)37-19-6-18-34-26-9-5-4-8-25(26)33-29(34)16-17-32-30(35)21-38-24-13-11-23(31)12-14-24/h3-5,7-15,20H,6,16-19,21H2,1-2H3,(H,32,35)/b7-3+.

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

2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 534.06 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16978846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).