(Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile

C22H21N3O4 — CID 12793471

IUPAC(Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1OCCN1CCOCC1)c1noc2ccc(O)cc12
InChIInChI=1S/C22H21N3O4/c23-15-17(22-19-14-18(26)5-6-21(19)29-24-22)13-16-3-1-2-4-20(16)28-12-9-25-7-10-27-11-8-25/h1-6,13-14,26H,7-12H2/b17-13+
InChIKeyZEDTVNKYJCCVPG-GHRIWEEISA-N
MW391.43 g/mol
LogP3.31
Rot. Bonds6

About (Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile

(Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile (PubChem CID 12793471) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile
PubChem CID12793471
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1OCCN1CCOCC1)c1noc2ccc(O)cc12
InChIInChI=1S/C22H21N3O4/c23-15-17(22-19-14-18(26)5-6-21(19)29-24-22)13-16-3-1-2-4-20(16)28-12-9-25-7-10-27-11-8-25/h1-6,13-14,26H,7-12H2/b17-13+
InChIKeyZEDTVNKYJCCVPG-GHRIWEEISA-N
XLogP3.31
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile
CID 12793397
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride
CID 73348093
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile
CID 12793478
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
CID 12793390
[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl] cyanate
CID 143015562
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177
3-[methyl(2-morpholin-4-ylethyl)amino]-1,2-benzoxazol-5-ol
CID 18796459
4-(2-morpholin-4-ylethoxy)chromen-2-one
CID 171354921
2,2-dimethyl-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599804
3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid
CID 20993283

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile (CID 12793471) is (Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccccc1OCCN1CCOCC1)c1noc2ccc(O)cc12.
What is the InChIKey of (Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile?
The InChIKey is ZEDTVNKYJCCVPG-GHRIWEEISA-N. The full InChI is InChI=1S/C22H21N3O4/c23-15-17(22-19-14-18(26)5-6-21(19)29-24-22)13-16-3-1-2-4-20(16)28-12-9-25-7-10-27-11-8-25/h1-6,13-14,26H,7-12H2/b17-13+.
What are the key properties of (Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile?
(Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile has a molecular weight of 391.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 12793471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).