1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one

C33H28Br2N2O2 — CID 99657564

IUPAC1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one
SMILESC[C@@H](C/N=C(\CC(=O)c1ccc(Br)cc1)c1ccccc1)/N=C(/CC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C33H28Br2N2O2/c1-23(37-31(25-10-6-3-7-11-25)21-33(39)27-14-18-29(35)19-15-27)22-36-30(24-8-4-2-5-9-24)20-32(38)26-12-16-28(34)17-13-26/h2-19,23H,20-22H2,1H3/b36-30+,37-31-/t23-/m0/s1
InChIKeyCLSNOVHSYJOEEI-WTNFAUPLSA-N
MW644.41 g/mol
LogP8.42
Rot. Bonds11

About 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one

1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one (PubChem CID 99657564) has the molecular formula C33H28Br2N2O2 and a molecular weight of 644.41 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one
PubChem CID99657564
Molecular FormulaC33H28Br2N2O2
Molecular Weight644.41 g/mol
Exact Mass642.05
IUPAC Name1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one
SMILESC[C@@H](C/N=C(\CC(=O)c1ccc(Br)cc1)c1ccccc1)/N=C(/CC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C33H28Br2N2O2/c1-23(37-31(25-10-6-3-7-11-25)21-33(39)27-14-18-29(35)19-15-27)22-36-30(24-8-4-2-5-9-24)20-32(38)26-12-16-28(34)17-13-26/h2-19,23H,20-22H2,1H3/b36-30+,37-31-/t23-/m0/s1
InChIKeyCLSNOVHSYJOEEI-WTNFAUPLSA-N
XLogP8.42
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.41
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-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

1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
CID 162856895
4-(4-bromophenyl)-1-phenylbutane-1,2,4-trione
CID 162997615
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
1-(4-bromophenyl)-3-methylbut-3-en-1-one
CID 79177133
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6391991
2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone
CID 22719854

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one (CID 99657564) is 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one is C[C@@H](C/N=C(\CC(=O)c1ccc(Br)cc1)c1ccccc1)/N=C(/CC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one?
The InChIKey is CLSNOVHSYJOEEI-WTNFAUPLSA-N. The full InChI is InChI=1S/C33H28Br2N2O2/c1-23(37-31(25-10-6-3-7-11-25)21-33(39)27-14-18-29(35)19-15-27)22-36-30(24-8-4-2-5-9-24)20-32(38)26-12-16-28(34)17-13-26/h2-19,23H,20-22H2,1H3/b36-30+,37-31-/t23-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one?
1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one has a molecular weight of 644.41 g/mol, XLogP of 8.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(2S)-2-[[3-(4-bromophenyl)-3-oxo-1-phenylpropylidene]amino]propyl]imino-3-phenylpropan-1-one is sourced from PubChem (CID 99657564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).