[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate

C30H26O3 — CID 102467284

IUPAC[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate
SMILESO=C(O[C@@H](c1ccccc1)[C@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26O3/c31-28(24-15-7-2-8-16-24)27(22-21-23-13-5-1-6-14-23)29(25-17-9-3-10-18-25)33-30(32)26-19-11-4-12-20-26/h1-22,27-29,31H/b22-21+/t27-,28-,29+/m1/s1
InChIKeyMRDLTOPQVHFDFZ-OBIFSLSDSA-N
MW434.54 g/mol
LogP6.65
Rot. Bonds8

About [(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate

[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate (PubChem CID 102467284) has the molecular formula C30H26O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate.

Molecular Properties

Compound Name[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate
PubChem CID102467284
Molecular FormulaC30H26O3
Molecular Weight434.54 g/mol
Exact Mass434.19
IUPAC Name[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate
SMILESO=C(O[C@@H](c1ccccc1)[C@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26O3/c31-28(24-15-7-2-8-16-24)27(22-21-23-13-5-1-6-14-23)29(25-17-9-3-10-18-25)33-30(32)26-19-11-4-12-20-26/h1-22,27-29,31H/b22-21+/t27-,28-,29+/m1/s1
InChIKeyMRDLTOPQVHFDFZ-OBIFSLSDSA-N
XLogP6.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
[(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate
CID 102467278
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
CID 101260855
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[hydroxy(phenyl)methyl] benzoate
CID 22715526
[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate
CID 12002871
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
[(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride
CID 44888277

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate?
The IUPAC name of [(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate (CID 102467284) is [(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate.
What is the SMILES notation for [(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate?
The canonical SMILES for [(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate is O=C(O[C@@H](c1ccccc1)[C@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate?
The InChIKey is MRDLTOPQVHFDFZ-OBIFSLSDSA-N. The full InChI is InChI=1S/C30H26O3/c31-28(24-15-7-2-8-16-24)27(22-21-23-13-5-1-6-14-23)29(25-17-9-3-10-18-25)33-30(32)26-19-11-4-12-20-26/h1-22,27-29,31H/b22-21+/t27-,28-,29+/m1/s1.
What are the key properties of [(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate?
[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate has a molecular weight of 434.54 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate is sourced from PubChem (CID 102467284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).