[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

C37H33F3O8 — CID 58586871

IUPAC[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESCC1(C)c2cc(OC(=O)c3ccc(OCCCCOCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C37H33F3O8/c1-36(2)32-19-27(46-34(41)23-5-9-25(10-6-23)44-18-4-3-17-43-21-29-22-45-29)13-15-30(32)31-16-14-28(20-33(31)36)47-35(42)24-7-11-26(12-8-24)48-37(38,39)40/h5-16,19-20,29H,3-4,17-18,21-22H2,1-2H3
InChIKeyYKYIWTOBXHDJTN-UHFFFAOYSA-N
MW662.66 g/mol
LogP7.90
Rot. Bonds13

About [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (PubChem CID 58586871) has the molecular formula C37H33F3O8 and a molecular weight of 662.66 g/mol. Its IUPAC name is [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.

Molecular Properties

Compound Name[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
PubChem CID58586871
Molecular FormulaC37H33F3O8
Molecular Weight662.66 g/mol
Exact Mass662.21
IUPAC Name[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESCC1(C)c2cc(OC(=O)c3ccc(OCCCCOCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C37H33F3O8/c1-36(2)32-19-27(46-34(41)23-5-9-25(10-6-23)44-18-4-3-17-43-21-29-22-45-29)13-15-30(32)31-16-14-28(20-33(31)36)47-35(42)24-7-11-26(12-8-24)48-37(38,39)40/h5-16,19-20,29H,3-4,17-18,21-22H2,1-2H3
InChIKeyYKYIWTOBXHDJTN-UHFFFAOYSA-N
XLogP7.90
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.66
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[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
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767559
[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate
CID 89267574
[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790874
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767499
[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 121308051
[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586939
[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586767

Frequently Asked Questions

What is the IUPAC name of [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The IUPAC name of [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (CID 58586871) is [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.
What is the SMILES notation for [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The canonical SMILES for [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is CC1(C)c2cc(OC(=O)c3ccc(OCCCCOCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The InChIKey is YKYIWTOBXHDJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3O8/c1-36(2)32-19-27(46-34(41)23-5-9-25(10-6-23)44-18-4-3-17-43-21-29-22-45-29)13-15-30(32)31-16-14-28(20-33(31)36)47-35(42)24-7-11-26(12-8-24)48-37(38,39)40/h5-16,19-20,29H,3-4,17-18,21-22H2,1-2H3.
What are the key properties of [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate has a molecular weight of 662.66 g/mol, XLogP of 7.90, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 58586871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).