(2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate

C33H32N2O11S — CID 91104692

About (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate (PubChem CID 91104692) has the molecular formula C33H32N2O11S and a molecular weight of 664.69 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate
• PubChem CID: 91104692
• Molecular Formula: C33H32N2O11S
• Molecular Weight: 664.69 g/mol
• Exact Mass: 664.17
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate
• SMILES: O=C(CCCOc1ccc(C(O)(c2ccc(OCCCC(=O)On3c(O)ccc3O)cc2)c2cccs2)cc1)On1c(O)ccc1O
• InChI: InChI=1S/C33H32N2O11S/c36-27-15-16-28(37)34(27)45-31(40)5-1-19-43-24-11-7-22(8-12-24)33(42,26-4-3-21-47-26)23-9-13-25(14-10-23)44-20-2-6-32(41)46-35-29(38)17-18-30(35)39/h3-4,7-18,21,36-39,42H,1-2,5-6,19-20H2
• InChIKey: JQCJEIONJUDSNH-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 182.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.69
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate (CID 91104692) is (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate is O=C(CCCOc1ccc(C(O)(c2ccc(OCCCC(=O)On3c(O)ccc3O)cc2)c2cccs2)cc1)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate?

The InChIKey is JQCJEIONJUDSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O11S/c36-27-15-16-28(37)34(27)45-31(40)5-1-19-43-24-11-7-22(8-12-24)33(42,26-4-3-21-47-26)23-9-13-25(14-10-23)44-20-2-6-32(41)46-35-29(38)17-18-30(35)39/h3-4,7-18,21,36-39,42H,1-2,5-6,19-20H2.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate?

(2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate has a molecular weight of 664.69 g/mol, XLogP of 4.09, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate is sourced from PubChem (CID 91104692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).