4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol

C31H47N3O5 — CID 163068135

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

4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol (PubChem CID 163068135) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol.

Molecular Properties

• Compound Name: 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol
• PubChem CID: 163068135
• Molecular Formula: C31H47N3O5
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.35
• IUPAC Name: 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol
• SMILES: CCCCc1oc(CCc2ccc(O)c(OCCc3cc(C(C)C(CNC)NCC(C)O)c[nH]3)c2)cc1CO
• InChI: InChI=1S/C31H47N3O5/c1-5-6-7-30-25(20-35)16-27(39-30)10-8-23-9-11-29(37)31(14-23)38-13-12-26-15-24(18-33-26)22(3)28(19-32-4)34-17-21(2)36/h9,11,14-16,18,21-22,28,32-37H,5-8,10,12-13,17,19-20H2,1-4H3
• InChIKey: BZDQUEOSXRPPLV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 122.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.73
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-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol?

The IUPAC name of 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol (CID 163068135) is 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[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-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol?

The canonical SMILES for 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol is CCCCc1oc(CCc2ccc(O)c(OCCc3cc(C(C)C(CNC)NCC(C)O)c[nH]3)c2)cc1CO.

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

The InChIKey is BZDQUEOSXRPPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O5/c1-5-6-7-30-25(20-35)16-27(39-30)10-8-23-9-11-29(37)31(14-23)38-13-12-26-15-24(18-33-26)22(3)28(19-32-4)34-17-21(2)36/h9,11,14-16,18,21-22,28,32-37H,5-8,10,12-13,17,19-20H2,1-4H3.

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

4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol has a molecular weight of 541.73 g/mol, XLogP of 4.22, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-[4-[3-(2-hydroxypropylamino)-4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]ethoxy]phenol is sourced from PubChem (CID 163068135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).