[3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate

C33H32N2O5 — CID 118063387

About [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate

[3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate (PubChem CID 118063387) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate
• PubChem CID: 118063387
• Molecular Formula: C33H32N2O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.23
• IUPAC Name: [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)ccc2O)c1
• InChI: InChI=1S/C33H32N2O5/c1-22(36)39-30-5-3-4-25(20-30)31-21-26(10-15-32(31)37)33(38)34-27-11-6-23(7-12-27)24-8-13-28(14-9-24)40-29-16-18-35(2)19-17-29/h3-15,20-21,29,37H,16-19H2,1-2H3,(H,34,38)
• InChIKey: ARAYNUPQEVHLMY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate?

The IUPAC name of [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate (CID 118063387) is [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate.

What is the SMILES notation for [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate?

The canonical SMILES for [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate is CC(=O)Oc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)ccc2O)c1.

What is the InChIKey of [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate?

The InChIKey is ARAYNUPQEVHLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-22(36)39-30-5-3-4-25(20-30)31-21-26(10-15-32(31)37)33(38)34-27-11-6-23(7-12-27)24-8-13-28(14-9-24)40-29-16-18-35(2)19-17-29/h3-15,20-21,29,37H,16-19H2,1-2H3,(H,34,38).

What are the key properties of [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate?

[3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate has a molecular weight of 536.63 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate is sourced from PubChem (CID 118063387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).