(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H15F3O2 — CID 56600823

IUPAC(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)C1=CCCCO1
InChIInChI=1S/C16H15F3O2/c1-11(15(20)14-4-2-3-9-21-14)10-12-5-7-13(8-6-12)16(17,18)19/h4-8,10H,2-3,9H2,1H3/b11-10+
InChIKeyGMEWKZXFDQHDHF-ZHACJKMWSA-N
MW296.29 g/mol
LogP4.37
Rot. Bonds3

About (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 56600823) has the molecular formula C16H15F3O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID56600823
Molecular FormulaC16H15F3O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)C1=CCCCO1
InChIInChI=1S/C16H15F3O2/c1-11(15(20)14-4-2-3-9-21-14)10-12-5-7-13(8-6-12)16(17,18)19/h4-8,10H,2-3,9H2,1H3/b11-10+
InChIKeyGMEWKZXFDQHDHF-ZHACJKMWSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 56600823) is (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)C1=CCCCO1.
What is the InChIKey of (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is GMEWKZXFDQHDHF-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H15F3O2/c1-11(15(20)14-4-2-3-9-21-14)10-12-5-7-13(8-6-12)16(17,18)19/h4-8,10H,2-3,9H2,1H3/b11-10+.
What are the key properties of (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 296.29 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 56600823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).