1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol

C40H38N2O4 — CID 169006830

IUPAC1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(/C=C/c2ccc(C(O)(C#C)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C40H38N2O4/c1-3-39(43,35-15-19-37(20-16-35)41-23-27-45-28-24-41)33-11-7-31(8-12-33)5-6-32-9-13-34(14-10-32)40(44,4-2)36-17-21-38(22-18-36)42-25-29-46-30-26-42/h1-2,5-22,43-44H,23-30H2/b6-5+
InChIKeyHJDOMRZYUMSFGF-AATRIKPKSA-N
MW610.75 g/mol
LogP5.27
Rot. Bonds8

About 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol

1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol (PubChem CID 169006830) has the molecular formula C40H38N2O4 and a molecular weight of 610.75 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol
PubChem CID169006830
Molecular FormulaC40H38N2O4
Molecular Weight610.75 g/mol
Exact Mass610.28
IUPAC Name1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(/C=C/c2ccc(C(O)(C#C)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C40H38N2O4/c1-3-39(43,35-15-19-37(20-16-35)41-23-27-45-28-24-41)33-11-7-31(8-12-33)5-6-32-9-13-34(14-10-32)40(44,4-2)36-17-21-38(22-18-36)42-25-29-46-30-26-42/h1-2,5-22,43-44H,23-30H2/b6-5+
InChIKeyHJDOMRZYUMSFGF-AATRIKPKSA-N
XLogP5.27
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol with MolForge

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Related Compounds

1-(4-methylphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol
CID 22973607
4-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]phenyl]morpholine
CID 141350180
1-(3-fluoro-4-methylphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol
CID 22973602
4-[4-(3-bromoprop-1-enyl)phenyl]morpholine
CID 169476236
1,5-bis(4-morpholin-4-ylphenyl)penta-1,4-dien-3-one
CID 57031748
13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 132506106
1-(3-fluoro-4-morpholin-4-ylphenyl)-1-phenylprop-2-yn-1-ol
CID 102246642
1-(2-fluorophenyl)-1-(3-morpholin-4-ylphenyl)prop-2-yn-1-ol
CID 15509202
2,6-dimethyl-4-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]phenol
CID 164970433
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol?
The IUPAC name of 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol (CID 169006830) is 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol is C#CC(O)(c1ccc(/C=C/c2ccc(C(O)(C#C)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol?
The InChIKey is HJDOMRZYUMSFGF-AATRIKPKSA-N. The full InChI is InChI=1S/C40H38N2O4/c1-3-39(43,35-15-19-37(20-16-35)41-23-27-45-28-24-41)33-11-7-31(8-12-33)5-6-32-9-13-34(14-10-32)40(44,4-2)36-17-21-38(22-18-36)42-25-29-46-30-26-42/h1-2,5-22,43-44H,23-30H2/b6-5+.
What are the key properties of 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol?
1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol has a molecular weight of 610.75 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169006830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).