(E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate

C22H26ClNO8S — CID 6434031

IUPAC(E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate
SMILESCOc1ccccc1C(=O)/C=C/c1cc(Cl)ccc1OCC[NH+]1CCOCC1.O=S(=O)([O-])O
InChIInChI=1S/C22H24ClNO4.H2O4S/c1-26-22-5-3-2-4-19(22)20(25)8-6-17-16-18(23)7-9-21(17)28-15-12-24-10-13-27-14-11-24;1-5(2,3)4/h2-9,16H,10-15H2,1H3;(H2,1,2,3,4)/b8-6+;
InChIKeyITWIZFRBRMICDE-WVLIHFOGSA-N
MW499.97 g/mol
LogP1.54
Rot. Bonds8

About (E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate

(E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate (PubChem CID 6434031) has the molecular formula C22H26ClNO8S and a molecular weight of 499.97 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate
PubChem CID6434031
Molecular FormulaC22H26ClNO8S
Molecular Weight499.97 g/mol
Exact Mass499.11
IUPAC Name(E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate
SMILESCOc1ccccc1C(=O)/C=C/c1cc(Cl)ccc1OCC[NH+]1CCOCC1.O=S(=O)([O-])O
InChIInChI=1S/C22H24ClNO4.H2O4S/c1-26-22-5-3-2-4-19(22)20(25)8-6-17-16-18(23)7-9-21(17)28-15-12-24-10-13-27-14-11-24;1-5(2,3)4/h2-9,16H,10-15H2,1H3;(H2,1,2,3,4)/b8-6+;
InChIKeyITWIZFRBRMICDE-WVLIHFOGSA-N
XLogP1.54
TPSA126.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42250793
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
4-[2-(4-chloro-2-methylphenoxy)ethyl]morpholin-4-ium
CID 7460476
5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde
CID 7394761
(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride
CID 155548738
1-(2,5-dichlorophenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 131632720
[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175221092
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567027
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951
4-[2-(2-chloro-5-methylphenoxy)ethyl]morpholin-4-ium
CID 7460466
(E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830197
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate?
The IUPAC name of (E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate (CID 6434031) is (E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate.
What is the SMILES notation for (E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate?
The canonical SMILES for (E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate is COc1ccccc1C(=O)/C=C/c1cc(Cl)ccc1OCC[NH+]1CCOCC1.O=S(=O)([O-])O.
What is the InChIKey of (E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate?
The InChIKey is ITWIZFRBRMICDE-WVLIHFOGSA-N. The full InChI is InChI=1S/C22H24ClNO4.H2O4S/c1-26-22-5-3-2-4-19(22)20(25)8-6-17-16-18(23)7-9-21(17)28-15-12-24-10-13-27-14-11-24;1-5(2,3)4/h2-9,16H,10-15H2,1H3;(H2,1,2,3,4)/b8-6+;.
What are the key properties of (E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate?
(E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate has a molecular weight of 499.97 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate is sourced from PubChem (CID 6434031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).