(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride

C21H21Cl2N3O2 — CID 12793434

IUPAC(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
SMILESCN(C)CCCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12.Cl
InChIInChI=1S/C21H20ClN3O2.ClH/c1-25(2)10-5-11-26-19-7-4-3-6-15(19)12-16(14-23)21-18-13-17(22)8-9-20(18)27-24-21;/h3-4,6-9,12-13H,5,10-11H2,1-2H3;1H/b16-12+;
InChIKeyUUJHLQLLVMSXPR-CLNHMMGSSA-N
MW418.32 g/mol
LogP5.30
Rot. Bonds7

About (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride

(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793434) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
PubChem CID12793434
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
SMILESCN(C)CCCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12.Cl
InChIInChI=1S/C21H20ClN3O2.ClH/c1-25(2)10-5-11-26-19-7-4-3-6-15(19)12-16(14-23)21-18-13-17(22)8-9-20(18)27-24-21;/h3-4,6-9,12-13H,5,10-11H2,1-2H3;1H/b16-12+;
InChIKeyUUJHLQLLVMSXPR-CLNHMMGSSA-N
XLogP5.30
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride (CID 12793434) is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride is CN(C)CCCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12.Cl.
What is the InChIKey of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is UUJHLQLLVMSXPR-CLNHMMGSSA-N. The full InChI is InChI=1S/C21H20ClN3O2.ClH/c1-25(2)10-5-11-26-19-7-4-3-6-15(19)12-16(14-23)21-18-13-17(22)8-9-20(18)27-24-21;/h3-4,6-9,12-13H,5,10-11H2,1-2H3;1H/b16-12+;.
What are the key properties of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 418.32 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).