1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one

C34H35FN2O5 — CID 143796431

IUPAC1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one
SMILESO=C(CCCO)c1ccc(CNC2(/C=C/c3ccc(/C=C(/C(=O)N4CCOCC4)c4ccc(F)cc4)cc3)CO2)cc1
InChIInChI=1S/C34H35FN2O5/c35-30-13-11-28(12-14-30)31(33(40)37-17-20-41-21-18-37)22-26-5-3-25(4-6-26)15-16-34(24-42-34)36-23-27-7-9-29(10-8-27)32(39)2-1-19-38/h3-16,22,36,38H,1-2,17-21,23-24H2/b16-15+,31-22+
InChIKeyOXJBAYGQZHFYHE-OQBFKNBXSA-N
MW570.66 g/mol
LogP4.71
Rot. Bonds12

About 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one

1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one (PubChem CID 143796431) has the molecular formula C34H35FN2O5 and a molecular weight of 570.66 g/mol. Its IUPAC name is 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one
PubChem CID143796431
Molecular FormulaC34H35FN2O5
Molecular Weight570.66 g/mol
Exact Mass570.25
IUPAC Name1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one
SMILESO=C(CCCO)c1ccc(CNC2(/C=C/c3ccc(/C=C(/C(=O)N4CCOCC4)c4ccc(F)cc4)cc3)CO2)cc1
InChIInChI=1S/C34H35FN2O5/c35-30-13-11-28(12-14-30)31(33(40)37-17-20-41-21-18-37)22-26-5-3-25(4-6-26)15-16-34(24-42-34)36-23-27-7-9-29(10-8-27)32(39)2-1-19-38/h3-16,22,36,38H,1-2,17-21,23-24H2/b16-15+,31-22+
InChIKeyOXJBAYGQZHFYHE-OQBFKNBXSA-N
XLogP4.71
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide
CID 25271482
1-(4-fluorophenyl)-2-morpholin-4-ylethane-1,2-dione
CID 82116829
1-(4-fluorophenyl)-5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pentane-1,5-dione
CID 110304886
1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959823
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-diphenylprop-2-en-1-one
CID 6294212
4-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
CID 46577163
6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide
CID 87451076
2-[(4-fluorophenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 43083712
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
(2-oxo-2-pyrrolidin-1-ylethyl) 5-(4-fluorophenyl)-5-oxopentanoate
CID 86989801
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one?
The IUPAC name of 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one (CID 143796431) is 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one is O=C(CCCO)c1ccc(CNC2(/C=C/c3ccc(/C=C(/C(=O)N4CCOCC4)c4ccc(F)cc4)cc3)CO2)cc1.
What is the InChIKey of 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one?
The InChIKey is OXJBAYGQZHFYHE-OQBFKNBXSA-N. The full InChI is InChI=1S/C34H35FN2O5/c35-30-13-11-28(12-14-30)31(33(40)37-17-20-41-21-18-37)22-26-5-3-25(4-6-26)15-16-34(24-42-34)36-23-27-7-9-29(10-8-27)32(39)2-1-19-38/h3-16,22,36,38H,1-2,17-21,23-24H2/b16-15+,31-22+.
What are the key properties of 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one?
1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one has a molecular weight of 570.66 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 143796431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).