2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol

C39H34O4S2 — CID 154629949

About 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol

2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol (PubChem CID 154629949) has the molecular formula C39H34O4S2 and a molecular weight of 630.83 g/mol. Its IUPAC name is 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol
• PubChem CID: 154629949
• Molecular Formula: C39H34O4S2
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.19
• IUPAC Name: 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol
• SMILES: Cc1cc(C2(c3ccc(OCCO)c(C)c3)c3c(-c4ccsc4)cccc3-c3cccc(-c4ccsc4)c32)ccc1OCCO
• InChI: InChI=1S/C39H34O4S2/c1-25-21-29(9-11-35(25)42-17-15-40)39(30-10-12-36(26(2)22-30)43-18-16-41)37-31(27-13-19-44-23-27)5-3-7-33(37)34-8-4-6-32(38(34)39)28-14-20-45-24-28/h3-14,19-24,40-41H,15-18H2,1-2H3
• InChIKey: SZDKLXKOLIVJPN-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol?

The IUPAC name of 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol (CID 154629949) is 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol.

What is the SMILES notation for 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol?

The canonical SMILES for 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol is Cc1cc(C2(c3ccc(OCCO)c(C)c3)c3c(-c4ccsc4)cccc3-c3cccc(-c4ccsc4)c32)ccc1OCCO.

What is the InChIKey of 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol?

The InChIKey is SZDKLXKOLIVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O4S2/c1-25-21-29(9-11-35(25)42-17-15-40)39(30-10-12-36(26(2)22-30)43-18-16-41)37-31(27-13-19-44-23-27)5-3-7-33(37)34-8-4-6-32(38(34)39)28-14-20-45-24-28/h3-14,19-24,40-41H,15-18H2,1-2H3.

What are the key properties of 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol?

2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol has a molecular weight of 630.83 g/mol, XLogP of 8.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-1,8-di(thiophen-3-yl)fluoren-9-yl]-2-methylphenoxy]ethanol is sourced from PubChem (CID 154629949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).