5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one

C28H25NO6 — CID 163166209

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one (PubChem CID 163166209) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one
• PubChem CID: 163166209
• Molecular Formula: C28H25NO6
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.17
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one
• SMILES: COc1c(O)c2c(c(C(Cc3ccccc3)c3cc[nH]c3)c1O)OC(c1ccc(O)cc1)CC2=O
• InChI: InChI=1S/C28H25NO6/c1-34-28-25(32)23(20(18-11-12-29-15-18)13-16-5-3-2-4-6-16)27-24(26(28)33)21(31)14-22(35-27)17-7-9-19(30)10-8-17/h2-12,15,20,22,29-30,32-33H,13-14H2,1H3
• InChIKey: WXQHFGZPBAXRBT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 112.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one?

The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one (CID 163166209) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one?

The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one is COc1c(O)c2c(c(C(Cc3ccccc3)c3cc[nH]c3)c1O)OC(c1ccc(O)cc1)CC2=O.

What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one?

The InChIKey is WXQHFGZPBAXRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-34-28-25(32)23(20(18-11-12-29-15-18)13-16-5-3-2-4-6-16)27-24(26(28)33)21(31)14-22(35-27)17-7-9-19(30)10-8-17/h2-12,15,20,22,29-30,32-33H,13-14H2,1H3.

What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one?

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one has a molecular weight of 471.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-phenyl-1-(1H-pyrrol-3-yl)ethyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163166209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).