(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride

C27H27ClN2O2 — CID 134133952

IUPAC(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C(/c1ccccc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O2.ClH/c28-21-26(22-7-3-1-4-8-22)27(23-9-5-2-6-10-23)24-11-13-25(14-12-24)31-20-17-29-15-18-30-19-16-29;/h1-14H,15-20H2;1H/b27-26+;
InChIKeyCNAJPUUXUFGGBK-JGUILPGDSA-N
MW446.98 g/mol
LogP5.30
Rot. Bonds7

About (Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride

(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride (PubChem CID 134133952) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is (Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride
PubChem CID134133952
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C(/c1ccccc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O2.ClH/c28-21-26(22-7-3-1-4-8-22)27(23-9-5-2-6-10-23)24-11-13-25(14-12-24)31-20-17-29-15-18-30-19-16-29;/h1-14H,15-20H2;1H/b27-26+;
InChIKeyCNAJPUUXUFGGBK-JGUILPGDSA-N
XLogP5.30
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride (CID 134133952) is (Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride is Cl.N#C/C(=C(/c1ccccc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of (Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride?
The InChIKey is CNAJPUUXUFGGBK-JGUILPGDSA-N. The full InChI is InChI=1S/C27H26N2O2.ClH/c28-21-26(22-7-3-1-4-8-22)27(23-9-5-2-6-10-23)24-11-13-25(14-12-24)31-20-17-29-15-18-30-19-16-29;/h1-14H,15-20H2;1H/b27-26+;.
What are the key properties of (Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride?
(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride is sourced from PubChem (CID 134133952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).