(E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride

C20H22ClNO3 — CID 161366943

IUPAC(E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(-c2ccc(N3CCOCC3)cc2)cc1)CO
InChIInChI=1S/C20H21NO3.ClH/c22-15-20(23)10-3-16-1-4-17(5-2-16)18-6-8-19(9-7-18)21-11-13-24-14-12-21;/h1-10,22H,11-15H2;1H/b10-3+;
InChIKeyCLXMVLGVKWKAQH-ORVWSRSGSA-N
MW359.85 g/mol
LogP3.19
Rot. Bonds5

About (E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride

(E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride (PubChem CID 161366943) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride
PubChem CID161366943
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(-c2ccc(N3CCOCC3)cc2)cc1)CO
InChIInChI=1S/C20H21NO3.ClH/c22-15-20(23)10-3-16-1-4-17(5-2-16)18-6-8-19(9-7-18)21-11-13-24-14-12-21;/h1-10,22H,11-15H2;1H/b10-3+;
InChIKeyCLXMVLGVKWKAQH-ORVWSRSGSA-N
XLogP3.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride?
The IUPAC name of (E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride (CID 161366943) is (E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride.
What is the SMILES notation for (E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride?
The canonical SMILES for (E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride is Cl.O=C(/C=C/c1ccc(-c2ccc(N3CCOCC3)cc2)cc1)CO.
What is the InChIKey of (E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride?
The InChIKey is CLXMVLGVKWKAQH-ORVWSRSGSA-N. The full InChI is InChI=1S/C20H21NO3.ClH/c22-15-20(23)10-3-16-1-4-17(5-2-16)18-6-8-19(9-7-18)21-11-13-24-14-12-21;/h1-10,22H,11-15H2;1H/b10-3+;.
What are the key properties of (E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride?
(E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride has a molecular weight of 359.85 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride is sourced from PubChem (CID 161366943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).