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

C22H23Cl2N3O2 — CID 12793426

IUPAC(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
SMILESCCN(CC)CCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12.Cl
InChIInChI=1S/C22H22ClN3O2.ClH/c1-3-26(4-2)11-12-27-20-8-6-5-7-16(20)13-17(15-24)22-19-14-18(23)9-10-21(19)28-25-22;/h5-10,13-14H,3-4,11-12H2,1-2H3;1H/b17-13+;
InChIKeyLJHBSUZBXZFKFQ-IWSIBTJSSA-N
MW432.35 g/mol
LogP5.69
Rot. Bonds8

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

(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793426) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
PubChem CID12793426
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
SMILESCCN(CC)CCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12.Cl
InChIInChI=1S/C22H22ClN3O2.ClH/c1-3-26(4-2)11-12-27-20-8-6-5-7-16(20)13-17(15-24)22-19-14-18(23)9-10-21(19)28-25-22;/h5-10,13-14H,3-4,11-12H2,1-2H3;1H/b17-13+;
InChIKeyLJHBSUZBXZFKFQ-IWSIBTJSSA-N
XLogP5.69
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.69
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-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride (CID 12793426) is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride is CCN(CC)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-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is LJHBSUZBXZFKFQ-IWSIBTJSSA-N. The full InChI is InChI=1S/C22H22ClN3O2.ClH/c1-3-26(4-2)11-12-27-20-8-6-5-7-16(20)13-17(15-24)22-19-14-18(23)9-10-21(19)28-25-22;/h5-10,13-14H,3-4,11-12H2,1-2H3;1H/b17-13+;.
What are the key properties of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 432.35 g/mol, XLogP of 5.69, 8 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-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).