4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol

C28H40N2O4 — CID 163080140

About 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol

4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol (PubChem CID 163080140) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol.

Molecular Properties

• Compound Name: 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol
• PubChem CID: 163080140
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.30
• IUPAC Name: 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol
• SMILES: CCCCc1oc(CCc2ccc(O)c(OCC(NCC)c3cc(C(C)C)c[nH]3)c2)cc1CO
• InChI: InChI=1S/C28H40N2O4/c1-5-7-8-27-22(17-31)14-23(34-27)11-9-20-10-12-26(32)28(13-20)33-18-25(29-6-2)24-15-21(16-30-24)19(3)4/h10,12-16,19,25,29-32H,5-9,11,17-18H2,1-4H3
• InChIKey: XDIBIABILLPPPE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 90.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol?

The IUPAC name of 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol (CID 163080140) is 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-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-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol?

The canonical SMILES for 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol is CCCCc1oc(CCc2ccc(O)c(OCC(NCC)c3cc(C(C)C)c[nH]3)c2)cc1CO.

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

The InChIKey is XDIBIABILLPPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-5-7-8-27-22(17-31)14-23(34-27)11-9-20-10-12-26(32)28(13-20)33-18-25(29-6-2)24-15-21(16-30-24)19(3)4/h10,12-16,19,25,29-32H,5-9,11,17-18H2,1-4H3.

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

4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol has a molecular weight of 468.64 g/mol, XLogP of 5.79, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-(ethylamino)-2-(4-propan-2-yl-1H-pyrrol-2-yl)ethoxy]phenol is sourced from PubChem (CID 163080140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).