1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole

C32H32N2O3 — CID 16999294

About 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole

1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole (PubChem CID 16999294) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
• PubChem CID: 16999294
• Molecular Formula: C32H32N2O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.24
• IUPAC Name: 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
• SMILES: C/C=C/c1ccc(OCCCCn2c(COc3ccc4ccccc4c3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C32H32N2O3/c1-3-10-24-15-18-30(31(21-24)35-2)36-20-9-8-19-34-29-14-7-6-13-28(29)33-32(34)23-37-27-17-16-25-11-4-5-12-26(25)22-27/h3-7,10-18,21-22H,8-9,19-20,23H2,1-2H3/b10-3+
• InChIKey: ZQAVZMGGIPGXJP-XCVCLJGOSA-N
• XLogP: 7.67
• TPSA: 45.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
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 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole?

The IUPAC name of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole (CID 16999294) is 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole.

What is the SMILES notation for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole?

The canonical SMILES for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole is C/C=C/c1ccc(OCCCCn2c(COc3ccc4ccccc4c3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole?

The InChIKey is ZQAVZMGGIPGXJP-XCVCLJGOSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-3-10-24-15-18-30(31(21-24)35-2)36-20-9-8-19-34-29-14-7-6-13-28(29)33-32(34)23-37-27-17-16-25-11-4-5-12-26(25)22-27/h3-7,10-18,21-22H,8-9,19-20,23H2,1-2H3/b10-3+.

What are the key properties of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole?

1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole has a molecular weight of 492.62 g/mol, XLogP of 7.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole is sourced from PubChem (CID 16999294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).