(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide

C21H22F2N2O3 — CID 10249664

IUPAC(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1F)N[C@@H](CO)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C21H22F2N2O3/c22-17-6-4-15(19(23)13-17)5-7-21(27)24-20(14-26)16-2-1-3-18(12-16)25-8-10-28-11-9-25/h1-7,12-13,20,26H,8-11,14H2,(H,24,27)/b7-5+/t20-/m0/s1
InChIKeyACBZKUZZFMZQKU-CYXJOQHWSA-N
MW388.41 g/mol
LogP2.66
Rot. Bonds6

About (E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide

(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide (PubChem CID 10249664) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is (E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
PubChem CID10249664
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1F)N[C@@H](CO)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C21H22F2N2O3/c22-17-6-4-15(19(23)13-17)5-7-21(27)24-20(14-26)16-2-1-3-18(12-16)25-8-10-28-11-9-25/h1-7,12-13,20,26H,8-11,14H2,(H,24,27)/b7-5+/t20-/m0/s1
InChIKeyACBZKUZZFMZQKU-CYXJOQHWSA-N
XLogP2.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide (CID 10249664) is (E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1F)N[C@@H](CO)c1cccc(N2CCOCC2)c1.
What is the InChIKey of (E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The InChIKey is ACBZKUZZFMZQKU-CYXJOQHWSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c22-17-6-4-15(19(23)13-17)5-7-21(27)24-20(14-26)16-2-1-3-18(12-16)25-8-10-28-11-9-25/h1-7,12-13,20,26H,8-11,14H2,(H,24,27)/b7-5+/t20-/m0/s1.
What are the key properties of (E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide has a molecular weight of 388.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 10249664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).