propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate

C25H21NO6S — CID 108708690

About propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate

propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate (PubChem CID 108708690) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
• PubChem CID: 108708690
• Molecular Formula: C25H21NO6S
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.11
• IUPAC Name: propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
• SMILES: CCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C25H21NO6S/c1-2-13-32-25(31)16-5-9-17(10-6-16)26-21(15-7-11-18(27)12-8-15)20(23(29)24(26)30)22(28)19-4-3-14-33-19/h3-12,14,21,27,29H,2,13H2,1H3
• InChIKey: ZZHVTQIXUOBHSO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?

The IUPAC name of propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate (CID 108708690) is propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate.

What is the SMILES notation for propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?

The canonical SMILES for propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(O)cc2)cc1.

What is the InChIKey of propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?

The InChIKey is ZZHVTQIXUOBHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-2-13-32-25(31)16-5-9-17(10-6-16)26-21(15-7-11-18(27)12-8-15)20(23(29)24(26)30)22(28)19-4-3-14-33-19/h3-12,14,21,27,29H,2,13H2,1H3.

What are the key properties of propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?

propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate has a molecular weight of 463.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108708690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).