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

C24H25N3O3 — CID 12793397

IUPAC(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1OCCCCN1CCOCC1)c1noc2ccccc12
InChIInChI=1S/C24H25N3O3/c25-18-20(24-21-8-2-4-10-23(21)30-26-24)17-19-7-1-3-9-22(19)29-14-6-5-11-27-12-15-28-16-13-27/h1-4,7-10,17H,5-6,11-16H2/b20-17+
InChIKeyVVALXNCIAMAKAE-LVZFUZTISA-N
MW403.48 g/mol
LogP4.38
Rot. Bonds8

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

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile (PubChem CID 12793397) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile
PubChem CID12793397
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1OCCCCN1CCOCC1)c1noc2ccccc12
InChIInChI=1S/C24H25N3O3/c25-18-20(24-21-8-2-4-10-23(21)30-26-24)17-19-7-1-3-9-22(19)29-14-6-5-11-27-12-15-28-16-13-27/h1-4,7-10,17H,5-6,11-16H2/b20-17+
InChIKeyVVALXNCIAMAKAE-LVZFUZTISA-N
XLogP4.38
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile
CID 12793471
(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
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride
CID 73348093
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
4-[6-(2-methylphenoxy)hexyl]morpholine
CID 5114307
4-[4-(2-butoxyphenoxy)butyl]morpholine;hydrochloride
CID 2993517
4-[4-(2-propoxyphenoxy)butyl]morpholine;hydrochloride
CID 2994701
[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl] cyanate
CID 143015562

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile (CID 12793397) is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccccc1OCCCCN1CCOCC1)c1noc2ccccc12.
What is the InChIKey of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile?
The InChIKey is VVALXNCIAMAKAE-LVZFUZTISA-N. The full InChI is InChI=1S/C24H25N3O3/c25-18-20(24-21-8-2-4-10-23(21)30-26-24)17-19-7-1-3-9-22(19)29-14-6-5-11-27-12-15-28-16-13-27/h1-4,7-10,17H,5-6,11-16H2/b20-17+.
What are the key properties of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile?
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile has a molecular weight of 403.48 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 12793397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).