(E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one

C19H12F3NO3 — CID 164616734

IUPAC(E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccc(O)c(O)c1
InChIInChI=1S/C19H12F3NO3/c20-19(21,22)13-4-1-11-2-5-14(23-15(11)10-13)6-8-16(24)12-3-7-17(25)18(26)9-12/h1-10,25-26H/b8-6+
InChIKeyAVOBWXFYJBILCL-SOFGYWHQSA-N
MW359.30 g/mol
LogP4.56
Rot. Bonds3

About (E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one

(E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one (PubChem CID 164616734) has the molecular formula C19H12F3NO3 and a molecular weight of 359.30 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
PubChem CID164616734
Molecular FormulaC19H12F3NO3
Molecular Weight359.30 g/mol
Exact Mass359.08
IUPAC Name(E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccc(O)c(O)c1
InChIInChI=1S/C19H12F3NO3/c20-19(21,22)13-4-1-11-2-5-14(23-15(11)10-13)6-8-16(24)12-3-7-17(25)18(26)9-12/h1-10,25-26H/b8-6+
InChIKeyAVOBWXFYJBILCL-SOFGYWHQSA-N
XLogP4.56
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one (CID 164616734) is (E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccc(O)c(O)c1.
What is the InChIKey of (E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The InChIKey is AVOBWXFYJBILCL-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H12F3NO3/c20-19(21,22)13-4-1-11-2-5-14(23-15(11)10-13)6-8-16(24)12-3-7-17(25)18(26)9-12/h1-10,25-26H/b8-6+.
What are the key properties of (E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
(E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one has a molecular weight of 359.30 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 164616734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).