7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one

C₁₈H₂₇NO — CID 155524815

About 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one

7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one (PubChem CID 155524815) has the molecular formula C₁₈H₂₇NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one.

Molecular Properties

• Compound Name: 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
• PubChem CID: 155524815
• Molecular Formula: C₁₈H₂₇NO
• Molecular Weight: 273.42 g/mol
• Exact Mass: 273.21
• IUPAC Name: 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
• SMILES: Cc1ccc(CCCCCCC(=O)N2CCCC2)cc1
• InChI: InChI=1S/C18H27NO/c1-16-10-12-17(13-11-16)8-4-2-3-5-9-18(20)19-14-6-7-15-19/h10-13H,2-9,14-15H2,1H3
• InChIKey: ZZNHIEZGGNOKNS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.42
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one?

The IUPAC name of 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one (CID 155524815) is 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one.

What is the SMILES notation for 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one?

The canonical SMILES for 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one is Cc1ccc(CCCCCCC(=O)N2CCCC2)cc1.

What is the InChIKey of 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one?

The InChIKey is ZZNHIEZGGNOKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-16-10-12-17(13-11-16)8-4-2-3-5-9-18(20)19-14-6-7-15-19/h10-13H,2-9,14-15H2,1H3.

What are the key properties of 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one?

7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one is sourced from PubChem (CID 155524815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155524815 — identifiers, structure, computed properties (public domain)

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