(E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one

C28H20F3NO — CID 162394776

IUPAC(E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one
SMILESCc1nc2ccccc2c(/C=C/c2ccc(C(F)(F)F)cc2)c1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H20F3NO/c1-19-27(26(33)18-14-20-7-3-2-4-8-20)24(23-9-5-6-10-25(23)32-19)17-13-21-11-15-22(16-12-21)28(29,30)31/h2-18H,1H3/b17-13+,18-14+
InChIKeyPZCDVNPYQVTBKB-HBKJEHTGSA-N
MW443.47 g/mol
LogP7.63
Rot. Bonds5

About (E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one (PubChem CID 162394776) has the molecular formula C28H20F3NO and a molecular weight of 443.47 g/mol. Its IUPAC name is (E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one
PubChem CID162394776
Molecular FormulaC28H20F3NO
Molecular Weight443.47 g/mol
Exact Mass443.15
IUPAC Name(E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one
SMILESCc1nc2ccccc2c(/C=C/c2ccc(C(F)(F)F)cc2)c1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H20F3NO/c1-19-27(26(33)18-14-20-7-3-2-4-8-20)24(23-9-5-6-10-25(23)32-19)17-13-21-11-15-22(16-12-21)28(29,30)31/h2-18H,1H3/b17-13+,18-14+
InChIKeyPZCDVNPYQVTBKB-HBKJEHTGSA-N
XLogP7.63
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 57.63
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-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one (CID 162394776) is (E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one is Cc1nc2ccccc2c(/C=C/c2ccc(C(F)(F)F)cc2)c1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one?
The InChIKey is PZCDVNPYQVTBKB-HBKJEHTGSA-N. The full InChI is InChI=1S/C28H20F3NO/c1-19-27(26(33)18-14-20-7-3-2-4-8-20)24(23-9-5-6-10-25(23)32-19)17-13-21-11-15-22(16-12-21)28(29,30)31/h2-18H,1H3/b17-13+,18-14+.
What are the key properties of (E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one has a molecular weight of 443.47 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 162394776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).