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

C39H38O8 — CID 59270985

IUPAC6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(=O)C4CC=CCC4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=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)
InChIKeyZVUUMZCRXIPMKX-UHFFFAOYSA-N
MW634.72 g/mol
LogP5.76
Rot. Bonds12

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 Name6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID59270985
Molecular FormulaC39H38O8
Molecular Weight634.72 g/mol
Exact Mass634.26
IUPAC Name6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(=O)C4CC=CCC4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=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)
InChIKeyZVUUMZCRXIPMKX-UHFFFAOYSA-N
XLogP5.76
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).