4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride

C43H51ClN4O4 — CID 173333244

IUPAC4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride
SMILESC(=C(c1ccc(N2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1)C(c1ccc(N2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1.Cl
InChIInChI=1S/C43H50N4O4.ClH/c1-9-38(44-17-25-48-26-18-44)10-2-34(1)42(35-3-11-39(12-4-35)45-19-27-49-28-20-45)33-43(36-5-13-40(14-6-36)46-21-29-50-30-22-46)37-7-15-41(16-8-37)47-23-31-51-32-24-47;/h1-16,33,42H,17-32H2;1H
InChIKeyJHZXCKFWRKZFFP-UHFFFAOYSA-N
MW723.36 g/mol
LogP6.72
Rot. Bonds9

About 4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride

4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride (PubChem CID 173333244) has the molecular formula C43H51ClN4O4 and a molecular weight of 723.36 g/mol. Its IUPAC name is 4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride
PubChem CID173333244
Molecular FormulaC43H51ClN4O4
Molecular Weight723.36 g/mol
Exact Mass722.36
IUPAC Name4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride
SMILESC(=C(c1ccc(N2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1)C(c1ccc(N2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1.Cl
InChIInChI=1S/C43H50N4O4.ClH/c1-9-38(44-17-25-48-26-18-44)10-2-34(1)42(35-3-11-39(12-4-35)45-19-27-49-28-20-45)33-43(36-5-13-40(14-6-36)46-21-29-50-30-22-46)37-7-15-41(16-8-37)47-23-31-51-32-24-47;/h1-16,33,42H,17-32H2;1H
InChIKeyJHZXCKFWRKZFFP-UHFFFAOYSA-N
XLogP6.72
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.36
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

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4-morpholin-4-ylbenzenecarbothioic S-acid
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CID 67305085
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
3-methyl-1-(4-morpholin-4-ylphenyl)but-2-en-1-one
CID 146007688
(1R)-1-[4-(1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941068
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(1S)-2-methyl-1-(4-morpholin-4-ylphenyl)propan-1-amine
CID 124563582
2-(4-morpholin-4-ylphenyl)prop-2-en-1-ol
CID 118140853

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride?
The IUPAC name of 4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride (CID 173333244) is 4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride?
The canonical SMILES for 4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride is C(=C(c1ccc(N2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1)C(c1ccc(N2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1.Cl.
What is the InChIKey of 4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride?
The InChIKey is JHZXCKFWRKZFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O4.ClH/c1-9-38(44-17-25-48-26-18-44)10-2-34(1)42(35-3-11-39(12-4-35)45-19-27-49-28-20-45)33-43(36-5-13-40(14-6-36)46-21-29-50-30-22-46)37-7-15-41(16-8-37)47-23-31-51-32-24-47;/h1-16,33,42H,17-32H2;1H.
What are the key properties of 4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride?
4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride has a molecular weight of 723.36 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,3,3-tris(4-morpholin-4-ylphenyl)prop-1-enyl]phenyl]morpholine;hydrochloride is sourced from PubChem (CID 173333244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).