8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one

C41H41NO7 — CID 163169151

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

8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one (PubChem CID 163169151) has the molecular formula C41H41NO7 and a molecular weight of 659.78 g/mol. Its IUPAC name is 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one
• PubChem CID: 163169151
• Molecular Formula: C41H41NO7
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.29
• IUPAC Name: 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one
• SMILES: CCc1cc(-c2cccc(CCc3c(O)c(OC)c(OCC[C@@H](O)/C=C/c4ccccc4)c4c3OC(c3ccc(O)cc3)CC4=O)c2)c[nH]1
• InChI: InChI=1S/C41H41NO7/c1-3-31-23-30(25-42-31)29-11-7-10-27(22-29)13-19-34-38(46)41(47-2)40(48-21-20-33(44)16-12-26-8-5-4-6-9-26)37-35(45)24-36(49-39(34)37)28-14-17-32(43)18-15-28/h4-12,14-18,22-23,25,33,36,42-44,46H,3,13,19-21,24H2,1-2H3/b16-12+/t33-,36?/m0/s1
• InChIKey: URTWMPDAPOZUBB-YDOJPGBLSA-N
• XLogP: 8.00
• TPSA: 121.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one (CID 163169151) is 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one is CCc1cc(-c2cccc(CCc3c(O)c(OC)c(OCC[C@@H](O)/C=C/c4ccccc4)c4c3OC(c3ccc(O)cc3)CC4=O)c2)c[nH]1.

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

The InChIKey is URTWMPDAPOZUBB-YDOJPGBLSA-N. The full InChI is InChI=1S/C41H41NO7/c1-3-31-23-30(25-42-31)29-11-7-10-27(22-29)13-19-34-38(46)41(47-2)40(48-21-20-33(44)16-12-26-8-5-4-6-9-26)37-35(45)24-36(49-39(34)37)28-14-17-32(43)18-15-28/h4-12,14-18,22-23,25,33,36,42-44,46H,3,13,19-21,24H2,1-2H3/b16-12+/t33-,36?/m0/s1.

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

8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 659.78 g/mol, XLogP of 8.00, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163169151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).