[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate

C16H17F3O3 — CID 68703865

IUPAC[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1\CC(C)(C)Oc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H17F3O3/c1-10(20)21-7-6-11-9-15(2,3)22-14-8-12(16(17,18)19)4-5-13(11)14/h4-6,8H,7,9H2,1-3H3/b11-6+
InChIKeyXGCDGVMHRRVNPA-IZZDOVSWSA-N
MW314.30 g/mol
LogP4.21
Rot. Bonds2

About [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate

[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate (PubChem CID 68703865) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate
PubChem CID68703865
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Name[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1\CC(C)(C)Oc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H17F3O3/c1-10(20)21-7-6-11-9-15(2,3)22-14-8-12(16(17,18)19)4-5-13(11)14/h4-6,8H,7,9H2,1-3H3/b11-6+
InChIKeyXGCDGVMHRRVNPA-IZZDOVSWSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate?
The IUPAC name of [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate (CID 68703865) is [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate.
What is the SMILES notation for [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate?
The canonical SMILES for [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate is CC(=O)OC/C=C1\CC(C)(C)Oc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate?
The InChIKey is XGCDGVMHRRVNPA-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H17F3O3/c1-10(20)21-7-6-11-9-15(2,3)22-14-8-12(16(17,18)19)4-5-13(11)14/h4-6,8H,7,9H2,1-3H3/b11-6+.
What are the key properties of [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate?
[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate has a molecular weight of 314.30 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate is sourced from PubChem (CID 68703865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).