2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile

C22H20F2N2O4 — CID 60581774

IUPAC2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCCc3cccc(OC(F)F)c32)ccc1OCC#N
InChIInChI=1S/C22H20F2N2O4/c1-28-19-14-15(7-9-17(19)29-13-11-25)8-10-20(27)26-12-3-5-16-4-2-6-18(21(16)26)30-22(23)24/h2,4,6-10,14,22H,3,5,12-13H2,1H3/b10-8+
InChIKeyNVMRDUAQMSIZBR-CSKARUKUSA-N
MW414.41 g/mol
LogP4.19
Rot. Bonds7

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

2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 60581774) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
PubChem CID60581774
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCCc3cccc(OC(F)F)c32)ccc1OCC#N
InChIInChI=1S/C22H20F2N2O4/c1-28-19-14-15(7-9-17(19)29-13-11-25)8-10-20(27)26-12-3-5-16-4-2-6-18(21(16)26)30-22(23)24/h2,4,6-10,14,22H,3,5,12-13H2,1H3/b10-8+
InChIKeyNVMRDUAQMSIZBR-CSKARUKUSA-N
XLogP4.19
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 72689425
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
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1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
2-[4-[(E)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
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(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
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2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (CID 60581774) is 2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is COc1cc(/C=C/C(=O)N2CCCc3cccc(OC(F)F)c32)ccc1OCC#N.
What is the InChIKey of 2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is NVMRDUAQMSIZBR-CSKARUKUSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-28-19-14-15(7-9-17(19)29-13-11-25)8-10-20(27)26-12-3-5-16-4-2-6-18(21(16)26)30-22(23)24/h2,4,6-10,14,22H,3,5,12-13H2,1H3/b10-8+.
What are the key properties of 2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 414.41 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 60581774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).