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

C23H25ClF3NO3 — CID 71812184

IUPAC(E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C23H24F3NO3.ClH/c24-23(25,26)21-5-2-1-4-18(21)8-11-22(28)19-6-9-20(10-7-19)30-15-3-12-27-13-16-29-17-14-27;/h1-2,4-11H,3,12-17H2;1H/b11-8+;
InChIKeyZYMFBWMCYGLPTP-YGCVIUNWSA-N
MW455.90 g/mol
LogP5.12
Rot. Bonds8

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

(E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride (PubChem CID 71812184) has the molecular formula C23H25ClF3NO3 and a molecular weight of 455.90 g/mol. Its IUPAC name is (E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride
PubChem CID71812184
Molecular FormulaC23H25ClF3NO3
Molecular Weight455.90 g/mol
Exact Mass455.15
IUPAC Name(E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C23H24F3NO3.ClH/c24-23(25,26)21-5-2-1-4-18(21)8-11-22(28)19-6-9-20(10-7-19)30-15-3-12-27-13-16-29-17-14-27;/h1-2,4-11H,3,12-17H2;1H/b11-8+;
InChIKeyZYMFBWMCYGLPTP-YGCVIUNWSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-phenylprop-2-en-1-one
CID 101157228
(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155527529
3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
CID 176732211
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19542949
(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride
CID 155548738
[4-(2-morpholin-4-ylethoxy)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 70473463
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 15086407
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 162650885
N-(3-morpholin-4-ylpropyl)-N'-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 126182261
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
4-[4-(3-morpholin-4-ylpropoxy)phenyl]oxane-4-carboxylic acid;hydrochloride
CID 68577604

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride (CID 71812184) is (E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride is Cl.O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCCCN2CCOCC2)cc1.
What is the InChIKey of (E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride?
The InChIKey is ZYMFBWMCYGLPTP-YGCVIUNWSA-N. The full InChI is InChI=1S/C23H24F3NO3.ClH/c24-23(25,26)21-5-2-1-4-18(21)8-11-22(28)19-6-9-20(10-7-19)30-15-3-12-27-13-16-29-17-14-27;/h1-2,4-11H,3,12-17H2;1H/b11-8+;.
What are the key properties of (E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride?
(E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride has a molecular weight of 455.90 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 71812184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).