(E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one

C18H23F3O4 — CID 134932441

IUPAC(E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
SMILESCOc1ccc(/C=C/C(=O)CC(OCC(F)(F)F)OC(C)(C)C)cc1
InChIInChI=1S/C18H23F3O4/c1-17(2,3)25-16(24-12-18(19,20)21)11-14(22)8-5-13-6-9-15(23-4)10-7-13/h5-10,16H,11-12H2,1-4H3/b8-5+
InChIKeyBSVDSMIVNHDZKA-VMPITWQZSA-N
MW360.37 g/mol
LogP4.39
Rot. Bonds8

About (E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one

(E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one (PubChem CID 134932441) has the molecular formula C18H23F3O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
PubChem CID134932441
Molecular FormulaC18H23F3O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name(E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
SMILESCOc1ccc(/C=C/C(=O)CC(OCC(F)(F)F)OC(C)(C)C)cc1
InChIInChI=1S/C18H23F3O4/c1-17(2,3)25-16(24-12-18(19,20)21)11-14(22)8-5-13-6-9-15(23-4)10-7-13/h5-10,16H,11-12H2,1-4H3/b8-5+
InChIKeyBSVDSMIVNHDZKA-VMPITWQZSA-N
XLogP4.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
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methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
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CID 69129935
CID 69129935
CID 59090938
CID 59090938
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CID 23258829

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one (CID 134932441) is (E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one is COc1ccc(/C=C/C(=O)CC(OCC(F)(F)F)OC(C)(C)C)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The InChIKey is BSVDSMIVNHDZKA-VMPITWQZSA-N. The full InChI is InChI=1S/C18H23F3O4/c1-17(2,3)25-16(24-12-18(19,20)21)11-14(22)8-5-13-6-9-15(23-4)10-7-13/h5-10,16H,11-12H2,1-4H3/b8-5+.
What are the key properties of (E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
(E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one has a molecular weight of 360.37 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one is sourced from PubChem (CID 134932441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).