2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile

C22H19F3N2O3 — CID 46588653

IUPAC2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCCc3cc(C(F)(F)F)ccc32)ccc1OCC#N
InChIInChI=1S/C22H19F3N2O3/c1-29-20-13-15(4-8-19(20)30-12-10-26)5-9-21(28)27-11-2-3-16-14-17(22(23,24)25)6-7-18(16)27/h4-9,13-14H,2-3,11-12H2,1H3/b9-5+
InChIKeyPQCVFHTVMLEMBP-WEVVVXLNSA-N
MW416.40 g/mol
LogP4.61
Rot. Bonds5

About 2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile

2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile (PubChem CID 46588653) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile
PubChem CID46588653
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCCc3cc(C(F)(F)F)ccc32)ccc1OCC#N
InChIInChI=1S/C22H19F3N2O3/c1-29-20-13-15(4-8-19(20)30-12-10-26)5-9-21(28)27-11-2-3-16-14-17(22(23,24)25)6-7-18(16)27/h4-9,13-14H,2-3,11-12H2,1H3/b9-5+
InChIKeyPQCVFHTVMLEMBP-WEVVVXLNSA-N
XLogP4.61
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 60581774
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 72689425
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(3,4-dimethoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840202
3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 1178477
2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 36560540
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
CID 51318894
2-[4-[(E)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 18276523

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile (CID 46588653) is 2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile is COc1cc(/C=C/C(=O)N2CCCc3cc(C(F)(F)F)ccc32)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
The InChIKey is PQCVFHTVMLEMBP-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-29-20-13-15(4-8-19(20)30-12-10-26)5-9-21(28)27-11-2-3-16-14-17(22(23,24)25)6-7-18(16)27/h4-9,13-14H,2-3,11-12H2,1H3/b9-5+.
What are the key properties of 2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile has a molecular weight of 416.40 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 46588653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).