[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate

C37H30F6O7 — CID 58586939

IUPAC[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
SMILESO=C(Oc1ccc2c(c1)Cc1cc(OC(=O)c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)ccc1-2)c1ccc(OCCCCCC2CO2)cc1
InChIInChI=1S/C37H30F6O7/c38-35(36(39,40)41)37(42,43)50-27-11-7-23(8-12-27)34(45)49-29-14-16-32-25(20-29)18-24-19-28(13-15-31(24)32)48-33(44)22-5-9-26(10-6-22)46-17-3-1-2-4-30-21-47-30/h5-16,19-20,30,35H,1-4,17-18,21H2
InChIKeyXFAPOVQTKBLCKT-UHFFFAOYSA-N
MW700.63 g/mol
LogP8.91
Rot. Bonds14

About [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate

[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate (PubChem CID 58586939) has the molecular formula C37H30F6O7 and a molecular weight of 700.63 g/mol. Its IUPAC name is [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate.

Molecular Properties

Compound Name[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
PubChem CID58586939
Molecular FormulaC37H30F6O7
Molecular Weight700.63 g/mol
Exact Mass700.19
IUPAC Name[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
SMILESO=C(Oc1ccc2c(c1)Cc1cc(OC(=O)c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)ccc1-2)c1ccc(OCCCCCC2CO2)cc1
InChIInChI=1S/C37H30F6O7/c38-35(36(39,40)41)37(42,43)50-27-11-7-23(8-12-27)34(45)49-29-14-16-32-25(20-29)18-24-19-28(13-15-31(24)32)48-33(44)22-5-9-26(10-6-22)46-17-3-1-2-4-30-21-47-30/h5-16,19-20,30,35H,1-4,17-18,21H2
InChIKeyXFAPOVQTKBLCKT-UHFFFAOYSA-N
XLogP8.91
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.63
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586901
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586871
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898
[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 59767555
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340

Frequently Asked Questions

What is the IUPAC name of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate?
The IUPAC name of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate (CID 58586939) is [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate.
What is the SMILES notation for [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate?
The canonical SMILES for [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate is O=C(Oc1ccc2c(c1)Cc1cc(OC(=O)c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)ccc1-2)c1ccc(OCCCCCC2CO2)cc1.
What is the InChIKey of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate?
The InChIKey is XFAPOVQTKBLCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F6O7/c38-35(36(39,40)41)37(42,43)50-27-11-7-23(8-12-27)34(45)49-29-14-16-32-25(20-29)18-24-19-28(13-15-31(24)32)48-33(44)22-5-9-26(10-6-22)46-17-3-1-2-4-30-21-47-30/h5-16,19-20,30,35H,1-4,17-18,21H2.
What are the key properties of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate?
[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate has a molecular weight of 700.63 g/mol, XLogP of 8.91, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate is sourced from PubChem (CID 58586939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).