[9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate

C23H19F3O4 — CID 67472329

IUPAC[9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)C(C)(C)c1cc(OC(=O)C(=C)C(F)(F)F)ccc1-2
InChIInChI=1S/C23H19F3O4/c1-12(2)20(27)29-14-6-8-16-17-9-7-15(30-21(28)13(3)23(24,25)26)11-19(17)22(4,5)18(16)10-14/h6-11H,1,3H2,2,4-5H3
InChIKeyTVXPXSMHTMXLRW-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.50
Rot. Bonds4

About [9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate

[9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 67472329) has the molecular formula C23H19F3O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is [9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID67472329
Molecular FormulaC23H19F3O4
Molecular Weight416.40 g/mol
Exact Mass416.12
IUPAC Name[9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)C(C)(C)c1cc(OC(=O)C(=C)C(F)(F)F)ccc1-2
InChIInChI=1S/C23H19F3O4/c1-12(2)20(27)29-14-6-8-16-17-9-7-15(30-21(28)13(3)23(24,25)26)11-19(17)22(4,5)18(16)10-14/h6-11H,1,3H2,2,4-5H3
InChIKeyTVXPXSMHTMXLRW-UHFFFAOYSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 67472329) is [9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)C(C)(C)c1cc(OC(=O)C(=C)C(F)(F)F)ccc1-2.
What is the InChIKey of [9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is TVXPXSMHTMXLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O4/c1-12(2)20(27)29-14-6-8-16-17-9-7-15(30-21(28)13(3)23(24,25)26)11-19(17)22(4,5)18(16)10-14/h6-11H,1,3H2,2,4-5H3.
What are the key properties of [9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 416.40 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 67472329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).