8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one

C37H39NO7 — CID 163144516

About 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one

8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one (PubChem CID 163144516) has the molecular formula C37H39NO7 and a molecular weight of 609.72 g/mol. Its IUPAC name is 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one.

Molecular Properties

• Compound Name: 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
• PubChem CID: 163144516
• Molecular Formula: C37H39NO7
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.27
• IUPAC Name: 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
• SMILES: CCc1cc(-c2cccc(CCc3c(O)c(OC)c(OCCC4(O)CCCC4)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)c[nH]1
• InChI: InChI=1S/C37H39NO7/c1-3-27-20-26(22-38-27)25-8-6-7-23(19-25)9-14-29-33(41)36(43-2)35(44-18-17-37(42)15-4-5-16-37)32-30(40)21-31(45-34(29)32)24-10-12-28(39)13-11-24/h6-8,10-13,19-22,38-39,41-42H,3-5,9,14-18H2,1-2H3
• InChIKey: LAHHJOGJFMNLKT-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 125.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	7.30
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-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one?

The IUPAC name of 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one (CID 163144516) is 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one.

What is the SMILES notation for 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one?

The canonical SMILES for 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one is CCc1cc(-c2cccc(CCc3c(O)c(OC)c(OCCC4(O)CCCC4)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)c[nH]1.

What is the InChIKey of 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one?

The InChIKey is LAHHJOGJFMNLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO7/c1-3-27-20-26(22-38-27)25-8-6-7-23(19-25)9-14-29-33(41)36(43-2)35(44-18-17-37(42)15-4-5-16-37)32-30(40)21-31(45-34(29)32)24-10-12-28(39)13-11-24/h6-8,10-13,19-22,38-39,41-42H,3-5,9,14-18H2,1-2H3.

What are the key properties of 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one?

8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one has a molecular weight of 609.72 g/mol, XLogP of 7.30, 11 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-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one is sourced from PubChem (CID 163144516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).