(E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C29H22F3NO2 — CID 166593691

IUPAC(E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/c2c(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)c(C)nc3ccccc23)cc1
InChIInChI=1S/C29H22F3NO2/c1-19-28(27(34)18-12-20-7-13-22(14-8-20)29(30,31)32)25(24-5-3-4-6-26(24)33-19)17-11-21-9-15-23(35-2)16-10-21/h3-18H,1-2H3/b17-11+,18-12+
InChIKeyCXUIFINYQKUBSD-JYFOCSDGSA-N
MW473.49 g/mol
LogP7.64
Rot. Bonds6

About (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 166593691) has the molecular formula C29H22F3NO2 and a molecular weight of 473.49 g/mol. Its IUPAC name is (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID166593691
Molecular FormulaC29H22F3NO2
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name(E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/c2c(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)c(C)nc3ccccc23)cc1
InChIInChI=1S/C29H22F3NO2/c1-19-28(27(34)18-12-20-7-13-22(14-8-20)29(30,31)32)25(24-5-3-4-6-26(24)33-19)17-11-21-9-15-23(35-2)16-10-21/h3-18H,1-2H3/b17-11+,18-12+
InChIKeyCXUIFINYQKUBSD-JYFOCSDGSA-N
XLogP7.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 57.64
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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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(4-methylcinnolin-3-yl)prop-2-en-1-one
CID 46849993
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 3340694
2-[2-(4-methoxyphenyl)ethenyl]acridine-9-carboxylic acid
CID 152754992
3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187821
2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
CID 71960265
(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 4831886
(E)-1-(4-fluoronaphthalen-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 25033985
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230
(E)-3-(4-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 169042141

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 166593691) is (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/c2c(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)c(C)nc3ccccc23)cc1.
What is the InChIKey of (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is CXUIFINYQKUBSD-JYFOCSDGSA-N. The full InChI is InChI=1S/C29H22F3NO2/c1-19-28(27(34)18-12-20-7-13-22(14-8-20)29(30,31)32)25(24-5-3-4-6-26(24)33-19)17-11-21-9-15-23(35-2)16-10-21/h3-18H,1-2H3/b17-11+,18-12+.
What are the key properties of (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 473.49 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 166593691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).