(E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile

C20H19FN2O2 — CID 976441

IUPAC(E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile
SMILESCOc1cc(N2CCOCC2)ccc1/C=C(/C#N)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2/c1-24-20-13-19(23-8-10-25-11-9-23)7-4-16(20)12-17(14-22)15-2-5-18(21)6-3-15/h2-7,12-13H,8-11H2,1H3/b17-12-
InChIKeyDVYDRBNUWFKLDM-ATVHPVEESA-N
MW338.38 g/mol
LogP3.74
Rot. Bonds4

About (E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile

(E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile (PubChem CID 976441) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile
PubChem CID976441
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name(E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile
SMILESCOc1cc(N2CCOCC2)ccc1/C=C(/C#N)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2/c1-24-20-13-19(23-8-10-25-11-9-23)7-4-16(20)12-17(14-22)15-2-5-18(21)6-3-15/h2-7,12-13H,8-11H2,1H3/b17-12-
InChIKeyDVYDRBNUWFKLDM-ATVHPVEESA-N
XLogP3.74
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 3156653
4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate
CID 7366481
(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2222042
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4281610
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126246961
(E)-3-(5-chloro-2-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248348
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 126235804
(E)-3-(2,4-dimethoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 6042744
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid
CID 126743116

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile (CID 976441) is (E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile is COc1cc(N2CCOCC2)ccc1/C=C(/C#N)c1ccc(F)cc1.
What is the InChIKey of (E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile?
The InChIKey is DVYDRBNUWFKLDM-ATVHPVEESA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-24-20-13-19(23-8-10-25-11-9-23)7-4-16(20)12-17(14-22)15-2-5-18(21)6-3-15/h2-7,12-13H,8-11H2,1H3/b17-12-.
What are the key properties of (E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile?
(E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile has a molecular weight of 338.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 976441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).