6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid

C39H38O8 — CID 59270985

About 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid

6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 59270985) has the molecular formula C39H38O8 and a molecular weight of 634.72 g/mol. Its IUPAC name is 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 59270985
• Molecular Formula: C39H38O8
• Molecular Weight: 634.72 g/mol
• Exact Mass: 634.26
• IUPAC Name: 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid
• SMILES: CC(O)COc1ccc(C2(c3ccc(OCC(O)COC(=O)C4CC=CCC4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C39H38O8/c1-25(40)22-45-29-18-14-26(15-19-29)39(35-12-6-4-8-31(35)32-9-5-7-13-36(32)39)27-16-20-30(21-17-27)46-23-28(41)24-47-38(44)34-11-3-2-10-33(34)37(42)43/h2-9,12-21,25,28,33-34,40-41H,10-11,22-24H2,1H3,(H,42,43)
• InChIKey: ZVUUMZCRXIPMKX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.72
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid (CID 59270985) is 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid is CC(O)COc1ccc(C2(c3ccc(OCC(O)COC(=O)C4CC=CCC4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is ZVUUMZCRXIPMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38O8/c1-25(40)22-45-29-18-14-26(15-19-29)39(35-12-6-4-8-31(35)32-9-5-7-13-36(32)39)27-16-20-30(21-17-27)46-23-28(41)24-47-38(44)34-11-3-2-10-33(34)37(42)43/h2-9,12-21,25,28,33-34,40-41H,10-11,22-24H2,1H3,(H,42,43).

What are the key properties of 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid?

6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 634.72 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 59270985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).