[(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate

C28H27BrO3 — CID 11656128

IUPAC[(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate
SMILESC=C[C@@H](c1ccccc1)[C@H](COC(=O)c1ccc(Br)cc1)[C@@H](O)/C=C(\C)c1ccccc1
InChIInChI=1S/C28H27BrO3/c1-3-25(22-12-8-5-9-13-22)26(19-32-28(31)23-14-16-24(29)17-15-23)27(30)18-20(2)21-10-6-4-7-11-21/h3-18,25-27,30H,1,19H2,2H3/b20-18+/t25-,26-,27-/m0/s1
InChIKeyWYYFFTQVGPTSBJ-OYPAKSHXSA-N
MW491.43 g/mol
LogP6.66
Rot. Bonds9

About [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate

[(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate (PubChem CID 11656128) has the molecular formula C28H27BrO3 and a molecular weight of 491.43 g/mol. Its IUPAC name is [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate
PubChem CID11656128
Molecular FormulaC28H27BrO3
Molecular Weight491.43 g/mol
Exact Mass490.11
IUPAC Name[(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate
SMILESC=C[C@@H](c1ccccc1)[C@H](COC(=O)c1ccc(Br)cc1)[C@@H](O)/C=C(\C)c1ccccc1
InChIInChI=1S/C28H27BrO3/c1-3-25(22-12-8-5-9-13-22)26(19-32-28(31)23-14-16-24(29)17-15-23)27(30)18-20(2)21-10-6-4-7-11-21/h3-18,25-27,30H,1,19H2,2H3/b20-18+/t25-,26-,27-/m0/s1
InChIKeyWYYFFTQVGPTSBJ-OYPAKSHXSA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate 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

Benzyl 4-bromobenzoate
CID 603177
3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl 4-bromobenzoate
CID 2905458
trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
CID 130428466
Methyl 2-[4-(4-bromophenyl)phenyl]benzoate
CID 10570967
7-Bromo-3-(2-hydroxyethyl)isocoumarin
CID 25058368
[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate
CID 44562245
2-[2-[(4-Bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 155527138
2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2894448
4-Bromobenzyl benzoate
CID 44587066
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate
CID 52920580
5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54734302
5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one
CID 54734303

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate?
The IUPAC name of [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate (CID 11656128) is [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate.
What is the SMILES notation for [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate?
The canonical SMILES for [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate is C=C[C@@H](c1ccccc1)[C@H](COC(=O)c1ccc(Br)cc1)[C@@H](O)/C=C(\C)c1ccccc1.
What is the InChIKey of [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate?
The InChIKey is WYYFFTQVGPTSBJ-OYPAKSHXSA-N. The full InChI is InChI=1S/C28H27BrO3/c1-3-25(22-12-8-5-9-13-22)26(19-32-28(31)23-14-16-24(29)17-15-23)27(30)18-20(2)21-10-6-4-7-11-21/h3-18,25-27,30H,1,19H2,2H3/b20-18+/t25-,26-,27-/m0/s1.
What are the key properties of [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate?
[(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate has a molecular weight of 491.43 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-3-hydroxy-5-phenyl-2-[(1R)-1-phenylprop-2-enyl]hex-4-enyl] 4-bromobenzoate is sourced from PubChem (CID 11656128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).