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

C30H34ClNO5 — CID 157440602

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

(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride (PubChem CID 157440602) has the molecular formula C30H34ClNO5 and a molecular weight of 524.06 g/mol. Its IUPAC name is (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride.

Molecular Properties

• Compound Name: (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride
• PubChem CID: 157440602
• Molecular Formula: C30H34ClNO5
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.21
• IUPAC Name: (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride
• SMILES: COc1ccc(/C=C/C(=O)Cc2ccccc2COc2ccc(OC3CCN(C)CC3)cc2)cc1O.Cl
• InChI: InChI=1S/C30H33NO5.ClH/c1-31-17-15-28(16-18-31)36-27-12-10-26(11-13-27)35-21-24-6-4-3-5-23(24)20-25(32)9-7-22-8-14-30(34-2)29(33)19-22;/h3-14,19,28,33H,15-18,20-21H2,1-2H3;1H/b9-7+
• InChIKey: XWEPCWWKEBXIFP-BXTVWIJMSA-N
• XLogP: 5.70
• 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	524.06
LogP ≤ 5	5.70
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-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride?

The IUPAC name of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride (CID 157440602) is (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride.

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

The canonical SMILES for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride is COc1ccc(/C=C/C(=O)Cc2ccccc2COc2ccc(OC3CCN(C)CC3)cc2)cc1O.Cl.

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

The InChIKey is XWEPCWWKEBXIFP-BXTVWIJMSA-N. The full InChI is InChI=1S/C30H33NO5.ClH/c1-31-17-15-28(16-18-31)36-27-12-10-26(11-13-27)35-21-24-6-4-3-5-23(24)20-25(32)9-7-22-8-14-30(34-2)29(33)19-22;/h3-14,19,28,33H,15-18,20-21H2,1-2H3;1H/b9-7+;.

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

(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride has a molecular weight of 524.06 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride is sourced from PubChem (CID 157440602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).