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

C18H11F3N2O — CID 71730058

IUPAC(E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1
InChIInChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+
InChIKeyIAJOMYABKVAZCN-AATRIKPKSA-N
MW328.29 g/mol
LogP4.54
Rot. Bonds3

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

(E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one (PubChem CID 71730058) has the molecular formula C18H11F3N2O and a molecular weight of 328.29 g/mol. Its IUPAC name is (E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
PubChem CID71730058
Molecular FormulaC18H11F3N2O
Molecular Weight328.29 g/mol
Exact Mass328.08
IUPAC Name(E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1
InChIInChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+
InChIKeyIAJOMYABKVAZCN-AATRIKPKSA-N
XLogP4.54
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one (CID 71730058) is (E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1.
What is the InChIKey of (E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The InChIKey is IAJOMYABKVAZCN-AATRIKPKSA-N. The full InChI is InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+.
What are the key properties of (E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
(E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one has a molecular weight of 328.29 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 71730058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).