4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol

C30H45N3O5 — CID 162972086

About 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol

4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol (PubChem CID 162972086) has the molecular formula C30H45N3O5 and a molecular weight of 527.71 g/mol. Its IUPAC name is 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol.

Molecular Properties

• Compound Name: 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol
• PubChem CID: 162972086
• Molecular Formula: C30H45N3O5
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.34
• IUPAC Name: 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol
• SMILES: CCCCc1ccc(CCc2ccc(O)c(OCC(O)c3cc(C(C)C(CNC)NCC(C)O)c[nH]3)c2)o1
• InChI: InChI=1S/C30H45N3O5/c1-5-6-7-24-11-12-25(38-24)10-8-22-9-13-28(35)30(14-22)37-19-29(36)26-15-23(17-33-26)21(3)27(18-31-4)32-16-20(2)34/h9,11-15,17,20-21,27,29,31-36H,5-8,10,16,18-19H2,1-4H3
• InChIKey: FOCCAOGCCLSYEJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 122.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol?

The IUPAC name of 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol (CID 162972086) is 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol.

What is the SMILES notation for 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol?

The canonical SMILES for 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol is CCCCc1ccc(CCc2ccc(O)c(OCC(O)c3cc(C(C)C(CNC)NCC(C)O)c[nH]3)c2)o1.

What is the InChIKey of 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol?

The InChIKey is FOCCAOGCCLSYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O5/c1-5-6-7-24-11-12-25(38-24)10-8-22-9-13-28(35)30(14-22)37-19-29(36)26-15-23(17-33-26)21(3)27(18-31-4)32-16-20(2)34/h9,11-15,17,20-21,27,29,31-36H,5-8,10,16,18-19H2,1-4H3.

What are the key properties of 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol?

4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol has a molecular weight of 527.71 g/mol, XLogP of 4.22, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-hydroxy-2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol is sourced from PubChem (CID 162972086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).