(Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C22H19BrFN3O4 — CID 124551728

IUPAC(Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H19BrFN3O4/c23-19-12-15(1-6-20(19)31-14-21(28)27-7-9-30-10-8-27)11-16(13-25)22(29)26-18-4-2-17(24)3-5-18/h1-6,11-12H,7-10,14H2,(H,26,29)/b16-11-
InChIKeyQKPOQIXHELXVIT-WJDWOHSUSA-N
MW488.31 g/mol
LogP3.37
Rot. Bonds6

About (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 124551728) has the molecular formula C22H19BrFN3O4 and a molecular weight of 488.31 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID124551728
Molecular FormulaC22H19BrFN3O4
Molecular Weight488.31 g/mol
Exact Mass487.05
IUPAC Name(Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H19BrFN3O4/c23-19-12-15(1-6-20(19)31-14-21(28)27-7-9-30-10-8-27)11-16(13-25)22(29)26-18-4-2-17(24)3-5-18/h1-6,11-12H,7-10,14H2,(H,26,29)/b16-11-
InChIKeyQKPOQIXHELXVIT-WJDWOHSUSA-N
XLogP3.37
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126025111
4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126078406
2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
CID 4146140
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
(E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 6049053
3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
CID 4288065
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126248611
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126384495
(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225560
3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
CID 4645544
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 124551728) is (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is QKPOQIXHELXVIT-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H19BrFN3O4/c23-19-12-15(1-6-20(19)31-14-21(28)27-7-9-30-10-8-27)11-16(13-25)22(29)26-18-4-2-17(24)3-5-18/h1-6,11-12H,7-10,14H2,(H,26,29)/b16-11-.
What are the key properties of (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 488.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 124551728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).