1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone

C35H37NO3 — CID 158411408

About 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone

1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone (PubChem CID 158411408) has the molecular formula C35H37NO3 and a molecular weight of 519.69 g/mol. Its IUPAC name is 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone
• PubChem CID: 158411408
• Molecular Formula: C35H37NO3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.28
• IUPAC Name: 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone
• SMILES: COc1ccc(C(=O)Cc2ccc(-c3ccc(OCCC4CCCN4C)cc3)cc2)cc1-c1cccc(C)c1
• InChI: InChI=1S/C35H37NO3/c1-25-6-4-7-29(22-25)33-24-30(15-18-35(33)38-3)34(37)23-26-9-11-27(12-10-26)28-13-16-32(17-14-28)39-21-19-31-8-5-20-36(31)2/h4,6-7,9-18,22,24,31H,5,8,19-21,23H2,1-3H3
• InChIKey: AAZWGKGMTACXDU-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone?

The IUPAC name of 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone (CID 158411408) is 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone.

What is the SMILES notation for 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone?

The canonical SMILES for 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone is COc1ccc(C(=O)Cc2ccc(-c3ccc(OCCC4CCCN4C)cc3)cc2)cc1-c1cccc(C)c1.

What is the InChIKey of 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone?

The InChIKey is AAZWGKGMTACXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO3/c1-25-6-4-7-29(22-25)33-24-30(15-18-35(33)38-3)34(37)23-26-9-11-27(12-10-26)28-13-16-32(17-14-28)39-21-19-31-8-5-20-36(31)2/h4,6-7,9-18,22,24,31H,5,8,19-21,23H2,1-3H3.

What are the key properties of 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone?

1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone has a molecular weight of 519.69 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]phenyl]ethanone is sourced from PubChem (CID 158411408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).