1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone

C35H37NO3 — CID 160781965

About 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone

1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone (PubChem CID 160781965) 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-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone
• PubChem CID: 160781965
• Molecular Formula: C35H37NO3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.28
• IUPAC Name: 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone
• SMILES: COc1ccc(C(=O)Cc2ccc(-c3ccc(OC4CCN(C)CC4)cc3C)cc2)cc1-c1cccc(C)c1
• InChI: InChI=1S/C35H37NO3/c1-24-6-5-7-28(20-24)33-23-29(12-15-35(33)38-4)34(37)22-26-8-10-27(11-9-26)32-14-13-31(21-25(32)2)39-30-16-18-36(3)19-17-30/h5-15,20-21,23,30H,16-19,22H2,1-4H3
• InChIKey: KJYNDBWFVSJOFY-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	7.54
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-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone?

The IUPAC name of 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone (CID 160781965) is 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone.

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

The canonical SMILES for 1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone is COc1ccc(C(=O)Cc2ccc(-c3ccc(OC4CCN(C)CC4)cc3C)cc2)cc1-c1cccc(C)c1.

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

The InChIKey is KJYNDBWFVSJOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO3/c1-24-6-5-7-28(20-24)33-23-29(12-15-35(33)38-4)34(37)22-26-8-10-27(11-9-26)32-14-13-31(21-25(32)2)39-30-16-18-36(3)19-17-30/h5-15,20-21,23,30H,16-19,22H2,1-4H3.

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

1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone has a molecular weight of 519.69 g/mol, XLogP of 7.54, 8 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-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone is sourced from PubChem (CID 160781965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).