[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

C28H23F5O6 — CID 58586898

IUPAC[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESO=C(Oc1ccc2c(c1)C(F)(F)c1cc(OC(F)(F)F)ccc1-2)c1ccc(OCCCCOCC2CO2)cc1
InChIInChI=1S/C28H23F5O6/c29-27(30)24-13-19(7-9-22(24)23-10-8-20(14-25(23)27)39-28(31,32)33)38-26(34)17-3-5-18(6-4-17)36-12-2-1-11-35-15-21-16-37-21/h3-10,13-14,21H,1-2,11-12,15-16H2
InChIKeyMKSWCSRARKJWCQ-UHFFFAOYSA-N
MW550.48 g/mol
LogP6.50
Rot. Bonds11

About [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (PubChem CID 58586898) has the molecular formula C28H23F5O6 and a molecular weight of 550.48 g/mol. Its IUPAC name is [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.

Molecular Properties

Compound Name[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
PubChem CID58586898
Molecular FormulaC28H23F5O6
Molecular Weight550.48 g/mol
Exact Mass550.14
IUPAC Name[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESO=C(Oc1ccc2c(c1)C(F)(F)c1cc(OC(F)(F)F)ccc1-2)c1ccc(OCCCCOCC2CO2)cc1
InChIInChI=1S/C28H23F5O6/c29-27(30)24-13-19(7-9-22(24)23-10-8-20(14-25(23)27)39-28(31,32)33)38-26(34)17-3-5-18(6-4-17)36-12-2-1-11-35-15-21-16-37-21/h3-10,13-14,21H,1-2,11-12,15-16H2
InChIKeyMKSWCSRARKJWCQ-UHFFFAOYSA-N
XLogP6.50
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586871
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
[7-[2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoate
CID 59318879
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586767
[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790874
[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586939
[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436
[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 118121849
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340

Frequently Asked Questions

What is the IUPAC name of [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The IUPAC name of [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (CID 58586898) is [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.
What is the SMILES notation for [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The canonical SMILES for [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is O=C(Oc1ccc2c(c1)C(F)(F)c1cc(OC(F)(F)F)ccc1-2)c1ccc(OCCCCOCC2CO2)cc1.
What is the InChIKey of [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The InChIKey is MKSWCSRARKJWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5O6/c29-27(30)24-13-19(7-9-22(24)23-10-8-20(14-25(23)27)39-28(31,32)33)38-26(34)17-3-5-18(6-4-17)36-12-2-1-11-35-15-21-16-37-21/h3-10,13-14,21H,1-2,11-12,15-16H2.
What are the key properties of [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate has a molecular weight of 550.48 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 58586898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).