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

C22H21Cl2N3O2 — CID 12793428

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

(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793428) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

• Compound Name: (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
• PubChem CID: 12793428
• Molecular Formula: C22H21Cl2N3O2
• Molecular Weight: 430.34 g/mol
• Exact Mass: 429.10
• IUPAC Name: (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
• SMILES: Cl.N#C/C(=C\c1ccccc1OCCN1CCCC1)c1noc2ccc(Cl)cc12
• InChI: InChI=1S/C22H20ClN3O2.ClH/c23-18-7-8-21-19(14-18)22(25-28-21)17(15-24)13-16-5-1-2-6-20(16)27-12-11-26-9-3-4-10-26;/h1-2,5-8,13-14H,3-4,9-12H2;1H/b17-13+
• InChIKey: QFOFRPGKAFVJKS-IWSIBTJSSA-N
• XLogP: 5.44
• TPSA: 62.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.34
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?

The IUPAC name of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride (CID 12793428) is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride.

What is the SMILES notation for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?

The canonical SMILES for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride is Cl.N#C/C(=C\c1ccccc1OCCN1CCCC1)c1noc2ccc(Cl)cc12.

What is the InChIKey of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?

The InChIKey is QFOFRPGKAFVJKS-IWSIBTJSSA-N. The full InChI is InChI=1S/C22H20ClN3O2.ClH/c23-18-7-8-21-19(14-18)22(25-28-21)17(15-24)13-16-5-1-2-6-20(16)27-12-11-26-9-3-4-10-26;/h1-2,5-8,13-14H,3-4,9-12H2;1H/b17-13+;.

What are the key properties of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?

(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 430.34 g/mol, XLogP of 5.44, 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-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).