1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one

C25H30Br2N2O3 — CID 174721733

IUPAC1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one
SMILESO=C(CC(Br)c1ccc(N2CCOCC2)cc1)CC(Br)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H30Br2N2O3/c26-24(19-1-5-21(6-2-19)28-9-13-31-14-10-28)17-23(30)18-25(27)20-3-7-22(8-4-20)29-11-15-32-16-12-29/h1-8,24-25H,9-18H2
InChIKeyFGULOQJARGHZPP-UHFFFAOYSA-N
MW566.33 g/mol
LogP5.28
Rot. Bonds8

About 1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one

1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one (PubChem CID 174721733) has the molecular formula C25H30Br2N2O3 and a molecular weight of 566.33 g/mol. Its IUPAC name is 1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one
PubChem CID174721733
Molecular FormulaC25H30Br2N2O3
Molecular Weight566.33 g/mol
Exact Mass564.06
IUPAC Name1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one
SMILESO=C(CC(Br)c1ccc(N2CCOCC2)cc1)CC(Br)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H30Br2N2O3/c26-24(19-1-5-21(6-2-19)28-9-13-31-14-10-28)17-23(30)18-25(27)20-3-7-22(8-4-20)29-11-15-32-16-12-29/h1-8,24-25H,9-18H2
InChIKeyFGULOQJARGHZPP-UHFFFAOYSA-N
XLogP5.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.33
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-2-(4-morpholin-4-ylphenyl)acetate
CID 117380930
4-morpholin-4-ylbenzenecarbothioic S-acid
CID 20689810
(3R)-3-amino-4-(4-morpholin-4-ylphenyl)butanoic acid
CID 131873298
1-(4-morpholin-4-ylphenyl)propan-1-amine
CID 103693302
2-chloro-1-(4-morpholin-4-ylphenyl)ethanone
CID 130136658
2-amino-2-(4-morpholin-4-ylphenyl)ethanethiol
CID 87683185
(4-morpholin-4-ylphenyl)methanol
CID 2776456
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
(1R)-1-[4-(1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941068
2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one
CID 175266354
3-(4-bromophenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 91755643

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one?
The IUPAC name of 1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one (CID 174721733) is 1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one.
What is the SMILES notation for 1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one?
The canonical SMILES for 1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one is O=C(CC(Br)c1ccc(N2CCOCC2)cc1)CC(Br)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one?
The InChIKey is FGULOQJARGHZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Br2N2O3/c26-24(19-1-5-21(6-2-19)28-9-13-31-14-10-28)17-23(30)18-25(27)20-3-7-22(8-4-20)29-11-15-32-16-12-29/h1-8,24-25H,9-18H2.
What are the key properties of 1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one?
1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one has a molecular weight of 566.33 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-1,5-bis(4-morpholin-4-ylphenyl)pentan-3-one is sourced from PubChem (CID 174721733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).