(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide

C23H20ClF3N2O3 — CID 55795367

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C23H20ClF3N2O3/c24-17-2-5-21-16(12-17)11-15(14-32-21)1-6-22(30)28-20-4-3-18(13-19(20)23(25,26)27)29-7-9-31-10-8-29/h1-6,11-13H,7-10,14H2,(H,28,30)/b6-1+
InChIKeyGEYWQETYUNJNSO-LZCJLJQNSA-N
MW464.87 g/mol
LogP5.17
Rot. Bonds4

About (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 55795367) has the molecular formula C23H20ClF3N2O3 and a molecular weight of 464.87 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID55795367
Molecular FormulaC23H20ClF3N2O3
Molecular Weight464.87 g/mol
Exact Mass464.11
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C23H20ClF3N2O3/c24-17-2-5-21-16(12-17)11-15(14-32-21)1-6-22(30)28-20-4-3-18(13-19(20)23(25,26)27)29-7-9-31-10-8-29/h1-6,11-13H,7-10,14H2,(H,28,30)/b6-1+
InChIKeyGEYWQETYUNJNSO-LZCJLJQNSA-N
XLogP5.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.87
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55794950
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24516163
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614186
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
CID 24515923
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 134025055
N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 71883058
(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719417
(E)-N-(3-chlorophenyl)-3-(2H-chromen-3-yl)prop-2-enamide
CID 7465060
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
CID 46192447
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
[4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate
CID 134025049

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 55795367) is (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccc(N2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is GEYWQETYUNJNSO-LZCJLJQNSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3/c24-17-2-5-21-16(12-17)11-15(14-32-21)1-6-22(30)28-20-4-3-18(13-19(20)23(25,26)27)29-7-9-31-10-8-29/h1-6,11-13H,7-10,14H2,(H,28,30)/b6-1+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 464.87 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55795367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).