(4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one

C19H23F3O3 — CID 134932444

IUPAC(4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one
SMILESCC(C)(C)OC(CC(=O)/C=C/C=C/c1ccccc1)OCC(F)(F)F
InChIInChI=1S/C19H23F3O3/c1-18(2,3)25-17(24-14-19(20,21)22)13-16(23)12-8-7-11-15-9-5-4-6-10-15/h4-12,17H,13-14H2,1-3H3/b11-7+,12-8+
InChIKeyWJHDPLMKXGAXQC-MKICQXMISA-N
MW356.38 g/mol
LogP4.94
Rot. Bonds8

About (4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one

(4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one (PubChem CID 134932444) has the molecular formula C19H23F3O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is (4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one
PubChem CID134932444
Molecular FormulaC19H23F3O3
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name(4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one
SMILESCC(C)(C)OC(CC(=O)/C=C/C=C/c1ccccc1)OCC(F)(F)F
InChIInChI=1S/C19H23F3O3/c1-18(2,3)25-17(24-14-19(20,21)22)13-16(23)12-8-7-11-15-9-5-4-6-10-15/h4-12,17H,13-14H2,1-3H3/b11-7+,12-8+
InChIKeyWJHDPLMKXGAXQC-MKICQXMISA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one?
The IUPAC name of (4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one (CID 134932444) is (4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one is CC(C)(C)OC(CC(=O)/C=C/C=C/c1ccccc1)OCC(F)(F)F.
What is the InChIKey of (4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one?
The InChIKey is WJHDPLMKXGAXQC-MKICQXMISA-N. The full InChI is InChI=1S/C19H23F3O3/c1-18(2,3)25-17(24-14-19(20,21)22)13-16(23)12-8-7-11-15-9-5-4-6-10-15/h4-12,17H,13-14H2,1-3H3/b11-7+,12-8+.
What are the key properties of (4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one?
(4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one has a molecular weight of 356.38 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one is sourced from PubChem (CID 134932444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).