[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate

C26H21F3O5 — CID 58586769

IUPAC[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
SMILESCC1c2cc(OC(=O)c3ccc(OCCC4CO4)cc3)ccc2-c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C26H21F3O5/c1-15-23-12-18(6-8-21(23)22-9-7-19(13-24(15)22)34-26(27,28)29)33-25(30)16-2-4-17(5-3-16)31-11-10-20-14-32-20/h2-9,12-13,15,20H,10-11,14H2,1H3
InChIKeyTVQSOHGOUWMRKC-UHFFFAOYSA-N
MW470.44 g/mol
LogP6.10
Rot. Bonds7

About [9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate

[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate (PubChem CID 58586769) has the molecular formula C26H21F3O5 and a molecular weight of 470.44 g/mol. Its IUPAC name is [9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Name[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
PubChem CID58586769
Molecular FormulaC26H21F3O5
Molecular Weight470.44 g/mol
Exact Mass470.13
IUPAC Name[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
SMILESCC1c2cc(OC(=O)c3ccc(OCCC4CO4)cc3)ccc2-c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C26H21F3O5/c1-15-23-12-18(6-8-21(23)22-9-7-19(13-24(15)22)34-26(27,28)29)33-25(30)16-2-4-17(5-3-16)31-11-10-20-14-32-20/h2-9,12-13,15,20H,10-11,14H2,1H3
InChIKeyTVQSOHGOUWMRKC-UHFFFAOYSA-N
XLogP6.10
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate
CID 89353868
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898
[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586767
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586871
[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
[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate
CID 21044894

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate?
The IUPAC name of [9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate (CID 58586769) is [9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate.
What is the SMILES notation for [9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate?
The canonical SMILES for [9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate is CC1c2cc(OC(=O)c3ccc(OCCC4CO4)cc3)ccc2-c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of [9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate?
The InChIKey is TVQSOHGOUWMRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O5/c1-15-23-12-18(6-8-21(23)22-9-7-19(13-24(15)22)34-26(27,28)29)33-25(30)16-2-4-17(5-3-16)31-11-10-20-14-32-20/h2-9,12-13,15,20H,10-11,14H2,1H3.
What are the key properties of [9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate?
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate has a molecular weight of 470.44 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate is sourced from PubChem (CID 58586769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).