[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate

C42H43F3O8 — CID 58586858

IUPAC[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
SMILESCCC1(COCCCCCCOc2ccc(C(=O)Oc3ccc4c(c3)C(C)(C)c3cc(OC(=O)c5ccc(OC(F)(F)F)cc5)ccc3-4)cc2)COC1
InChIInChI=1S/C42H43F3O8/c1-4-41(26-49-27-41)25-48-21-7-5-6-8-22-50-30-13-9-28(10-14-30)38(46)51-32-17-19-34-35-20-18-33(24-37(35)40(2,3)36(34)23-32)52-39(47)29-11-15-31(16-12-29)53-42(43,44)45/h9-20,23-24H,4-8,21-22,25-27H2,1-3H3
InChIKeyOFUNSYFHYPDYPI-UHFFFAOYSA-N
MW732.79 g/mol
LogP9.71
Rot. Bonds16

About [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate

[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate (PubChem CID 58586858) has the molecular formula C42H43F3O8 and a molecular weight of 732.79 g/mol. Its IUPAC name is [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate.

Molecular Properties

Compound Name[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
PubChem CID58586858
Molecular FormulaC42H43F3O8
Molecular Weight732.79 g/mol
Exact Mass732.29
IUPAC Name[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
SMILESCCC1(COCCCCCCOc2ccc(C(=O)Oc3ccc4c(c3)C(C)(C)c3cc(OC(=O)c5ccc(OC(F)(F)F)cc5)ccc3-4)cc2)COC1
InChIInChI=1S/C42H43F3O8/c1-4-41(26-49-27-41)25-48-21-7-5-6-8-22-50-30-13-9-28(10-14-30)38(46)51-32-17-19-34-35-20-18-33(24-37(35)40(2,3)36(34)23-32)52-39(47)29-11-15-31(16-12-29)53-42(43,44)45/h9-20,23-24H,4-8,21-22,25-27H2,1-3H3
InChIKeyOFUNSYFHYPDYPI-UHFFFAOYSA-N
XLogP9.71
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 59.71
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'}

Analyze [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]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

[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate
CID 89267574
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586871
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767499
[9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 58586800
[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767559
[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59767520
[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593
[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate
CID 58690043
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767552
methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59197240

Frequently Asked Questions

What is the IUPAC name of [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate?
The IUPAC name of [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate (CID 58586858) is [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate.
What is the SMILES notation for [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate?
The canonical SMILES for [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate is CCC1(COCCCCCCOc2ccc(C(=O)Oc3ccc4c(c3)C(C)(C)c3cc(OC(=O)c5ccc(OC(F)(F)F)cc5)ccc3-4)cc2)COC1.
What is the InChIKey of [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate?
The InChIKey is OFUNSYFHYPDYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F3O8/c1-4-41(26-49-27-41)25-48-21-7-5-6-8-22-50-30-13-9-28(10-14-30)38(46)51-32-17-19-34-35-20-18-33(24-37(35)40(2,3)36(34)23-32)52-39(47)29-11-15-31(16-12-29)53-42(43,44)45/h9-20,23-24H,4-8,21-22,25-27H2,1-3H3.
What are the key properties of [9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate?
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate has a molecular weight of 732.79 g/mol, XLogP of 9.71, 16 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-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate is sourced from PubChem (CID 58586858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).