3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile

C21H17BrCl2N2O3 — CID 4645544

IUPAC3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17BrCl2N2O3/c22-18-10-14(9-15(12-25)17-3-2-16(23)11-19(17)24)1-4-20(18)29-13-21(27)26-5-7-28-8-6-26/h1-4,9-11H,5-8,13H2
InChIKeyRETVRGYBQTZEPT-UHFFFAOYSA-N
MW496.19 g/mol
LogP5.06
Rot. Bonds5

About 3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile

3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 4645544) has the molecular formula C21H17BrCl2N2O3 and a molecular weight of 496.19 g/mol. Its IUPAC name is 3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
PubChem CID4645544
Molecular FormulaC21H17BrCl2N2O3
Molecular Weight496.19 g/mol
Exact Mass493.98
IUPAC Name3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17BrCl2N2O3/c22-18-10-14(9-15(12-25)17-3-2-16(23)11-19(17)24)1-4-20(18)29-13-21(27)26-5-7-28-8-6-26/h1-4,9-11H,5-8,13H2
InChIKeyRETVRGYBQTZEPT-UHFFFAOYSA-N
XLogP5.06
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.19
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
CID 4288065
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
(Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124551728
3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4796403
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126236564
2-(2-bromo-4-tert-butylphenoxy)-1-morpholin-4-ylethanone
CID 2202684
2-[2-bromo-4-(methylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 63045841
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126025111
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228
2-(2-bromophenoxy)-1-morpholin-4-ylethanone
CID 725441

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile (CID 4645544) is 3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is RETVRGYBQTZEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2N2O3/c22-18-10-14(9-15(12-25)17-3-2-16(23)11-19(17)24)1-4-20(18)29-13-21(27)26-5-7-28-8-6-26/h1-4,9-11H,5-8,13H2.
What are the key properties of 3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile?
3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 496.19 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 4645544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).