2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile

C21H18ClFN2O3 — CID 72689425

IUPAC2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=CC(=O)N2CCCc3c(Cl)ccc(F)c32)ccc1OCC#N
InChIInChI=1S/C21H18ClFN2O3/c1-27-19-13-14(4-8-18(19)28-12-10-24)5-9-20(26)25-11-2-3-15-16(22)6-7-17(23)21(15)25/h4-9,13H,2-3,11-12H2,1H3
InChIKeyKNGPZQOEUKEQOK-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.38
Rot. Bonds5

About 2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile

2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 72689425) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is 2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
PubChem CID72689425
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=CC(=O)N2CCCc3c(Cl)ccc(F)c32)ccc1OCC#N
InChIInChI=1S/C21H18ClFN2O3/c1-27-19-13-14(4-8-18(19)28-12-10-24)5-9-20(26)25-11-2-3-15-16(22)6-7-17(23)21(15)25/h4-9,13H,2-3,11-12H2,1H3
InChIKeyKNGPZQOEUKEQOK-UHFFFAOYSA-N
XLogP4.38
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.38
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-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 46588653
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7704974
2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
CID 51318894
2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 36560540

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (CID 72689425) is 2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is COc1cc(C=CC(=O)N2CCCc3c(Cl)ccc(F)c32)ccc1OCC#N.
What is the InChIKey of 2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is KNGPZQOEUKEQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-27-19-13-14(4-8-18(19)28-12-10-24)5-9-20(26)25-11-2-3-15-16(22)6-7-17(23)21(15)25/h4-9,13H,2-3,11-12H2,1H3.
What are the key properties of 2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 400.84 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 72689425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).