(E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one

C30H32ClNO5 — CID 58387348

About (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one

(E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one (PubChem CID 58387348) has the molecular formula C30H32ClNO5 and a molecular weight of 522.04 g/mol. Its IUPAC name is (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one
• PubChem CID: 58387348
• Molecular Formula: C30H32ClNO5
• Molecular Weight: 522.04 g/mol
• Exact Mass: 521.20
• IUPAC Name: (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one
• SMILES: COc1ccc(/C=C/C(=O)Cc2ccccc2COc2cccc(OC3CCN(C)CC3)c2)c(Cl)c1O
• InChI: InChI=1S/C30H32ClNO5/c1-32-16-14-25(15-17-32)37-27-9-5-8-26(19-27)36-20-23-7-4-3-6-22(23)18-24(33)12-10-21-11-13-28(35-2)30(34)29(21)31/h3-13,19,25,34H,14-18,20H2,1-2H3/b12-10+
• InChIKey: ZHICPHFTEBJHNU-ZRDIBKRKSA-N
• XLogP: 5.93
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.04
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one (CID 58387348) is (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one is COc1ccc(/C=C/C(=O)Cc2ccccc2COc2cccc(OC3CCN(C)CC3)c2)c(Cl)c1O.

What is the InChIKey of (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one?

The InChIKey is ZHICPHFTEBJHNU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H32ClNO5/c1-32-16-14-25(15-17-32)37-27-9-5-8-26(19-27)36-20-23-7-4-3-6-22(23)18-24(33)12-10-21-11-13-28(35-2)30(34)29(21)31/h3-13,19,25,34H,14-18,20H2,1-2H3/b12-10+.

What are the key properties of (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one?

(E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one has a molecular weight of 522.04 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 58387348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).