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

C20H19Cl2N3O2 — CID 12793424

IUPAC(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
SMILESCN(C)CCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12.Cl
InChIInChI=1S/C20H18ClN3O2.ClH/c1-24(2)9-10-25-18-6-4-3-5-14(18)11-15(13-22)20-17-12-16(21)7-8-19(17)26-23-20;/h3-8,11-12H,9-10H2,1-2H3;1H/b15-11+;
InChIKeyZWTXLHUWBVHSCT-KRWCAOSLSA-N
MW404.30 g/mol
LogP4.91
Rot. Bonds6

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

(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793424) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
PubChem CID12793424
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
SMILESCN(C)CCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12.Cl
InChIInChI=1S/C20H18ClN3O2.ClH/c1-24(2)9-10-25-18-6-4-3-5-14(18)11-15(13-22)20-17-12-16(21)7-8-19(17)26-23-20;/h3-8,11-12H,9-10H2,1-2H3;1H/b15-11+;
InChIKeyZWTXLHUWBVHSCT-KRWCAOSLSA-N
XLogP4.91
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride (CID 12793424) is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride is CN(C)CCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12.Cl.
What is the InChIKey of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is ZWTXLHUWBVHSCT-KRWCAOSLSA-N. The full InChI is InChI=1S/C20H18ClN3O2.ClH/c1-24(2)9-10-25-18-6-4-3-5-14(18)11-15(13-22)20-17-12-16(21)7-8-19(17)26-23-20;/h3-8,11-12H,9-10H2,1-2H3;1H/b15-11+;.
What are the key properties of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 404.30 g/mol, XLogP of 4.91, 6 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-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).