1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone

C39H45NO4 — CID 146967887

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

1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone (PubChem CID 146967887) has the molecular formula C39H45NO4 and a molecular weight of 591.79 g/mol. Its IUPAC name is 1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone
• PubChem CID: 146967887
• Molecular Formula: C39H45NO4
• Molecular Weight: 591.79 g/mol
• Exact Mass: 591.33
• IUPAC Name: 1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone
• SMILES: COc1cccc(-c2cc(C(=O)Cc3ccc(-c4ccc(OC5CCN(C)CC5)c(CCC(C)C)c4)cc3)ccc2OC)c1
• InChI: InChI=1S/C39H45NO4/c1-27(2)9-12-33-24-30(15-17-38(33)44-34-19-21-40(3)22-20-34)29-13-10-28(11-14-29)23-37(41)32-16-18-39(43-5)36(26-32)31-7-6-8-35(25-31)42-4/h6-8,10-11,13-18,24-27,34H,9,12,19-23H2,1-5H3
• InChIKey: ALVZBBIOMCXTNG-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.79
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone?

The IUPAC name of 1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone (CID 146967887) is 1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone.

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

The canonical SMILES for 1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone is COc1cccc(-c2cc(C(=O)Cc3ccc(-c4ccc(OC5CCN(C)CC5)c(CCC(C)C)c4)cc3)ccc2OC)c1.

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

The InChIKey is ALVZBBIOMCXTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO4/c1-27(2)9-12-33-24-30(15-17-38(33)44-34-19-21-40(3)22-20-34)29-13-10-28(11-14-29)23-37(41)32-16-18-39(43-5)36(26-32)31-7-6-8-35(25-31)42-4/h6-8,10-11,13-18,24-27,34H,9,12,19-23H2,1-5H3.

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

1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone has a molecular weight of 591.79 g/mol, XLogP of 8.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone is sourced from PubChem (CID 146967887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).