(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride

C23H28ClNO4 — CID 155548738

IUPAC(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride
SMILESCOc1ccccc1/C=C/C(=O)c1ccccc1OCCCN1CCOCC1.Cl
InChIInChI=1S/C23H27NO4.ClH/c1-26-22-9-4-2-7-19(22)11-12-21(25)20-8-3-5-10-23(20)28-16-6-13-24-14-17-27-18-15-24;/h2-5,7-12H,6,13-18H2,1H3;1H/b12-11+;
InChIKeyZCKMJWMNBOOBEO-CALJPSDSSA-N
MW417.93 g/mol
LogP4.11
Rot. Bonds9

About (E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride

(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride (PubChem CID 155548738) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride
PubChem CID155548738
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride
SMILESCOc1ccccc1/C=C/C(=O)c1ccccc1OCCCN1CCOCC1.Cl
InChIInChI=1S/C23H27NO4.ClH/c1-26-22-9-4-2-7-19(22)11-12-21(25)20-8-3-5-10-23(20)28-16-6-13-24-14-17-27-18-15-24;/h2-5,7-12H,6,13-18H2,1H3;1H/b12-11+;
InChIKeyZCKMJWMNBOOBEO-CALJPSDSSA-N
XLogP4.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567083
3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
CID 176732211
[2-(3-morpholin-4-ylpropoxy)phenyl]-(oxan-4-yl)methanone
CID 137338787
4-[4-(2-propoxyphenoxy)butyl]morpholine;hydrochloride
CID 2994701
4-[4-(2-butoxyphenoxy)butyl]morpholine;hydrochloride
CID 2993517
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
(E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one
CID 50903026
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
(E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride
CID 71812184

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride (CID 155548738) is (E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride is COc1ccccc1/C=C/C(=O)c1ccccc1OCCCN1CCOCC1.Cl.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride?
The InChIKey is ZCKMJWMNBOOBEO-CALJPSDSSA-N. The full InChI is InChI=1S/C23H27NO4.ClH/c1-26-22-9-4-2-7-19(22)11-12-21(25)20-8-3-5-10-23(20)28-16-6-13-24-14-17-27-18-15-24;/h2-5,7-12H,6,13-18H2,1H3;1H/b12-11+;.
What are the key properties of (E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride?
(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride has a molecular weight of 417.93 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 155548738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).