[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate

C33H28O5 — CID 102291207

IUPAC[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate
SMILESO=C(CC(/C=C/c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O5/c34-30(26-15-7-2-8-16-26)23-29(22-21-25-13-5-1-6-14-25)31(38-33(36)28-19-11-4-12-20-28)24-37-32(35)27-17-9-3-10-18-27/h1-22,29,31H,23-24H2/b22-21+/t29?,31-/m1/s1
InChIKeyVDNKUZFAYIMRPV-DYOWLPKFSA-N
MW504.58 g/mol
LogP6.67
Rot. Bonds11

About [(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate

[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate (PubChem CID 102291207) has the molecular formula C33H28O5 and a molecular weight of 504.58 g/mol. Its IUPAC name is [(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate.

Molecular Properties

Compound Name[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate
PubChem CID102291207
Molecular FormulaC33H28O5
Molecular Weight504.58 g/mol
Exact Mass504.19
IUPAC Name[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate
SMILESO=C(CC(/C=C/c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O5/c34-30(26-15-7-2-8-16-26)23-29(22-21-25-13-5-1-6-14-25)31(38-33(36)28-19-11-4-12-20-28)24-37-32(35)27-17-9-3-10-18-27/h1-22,29,31H,23-24H2/b22-21+/t29?,31-/m1/s1
InChIKeyVDNKUZFAYIMRPV-DYOWLPKFSA-N
XLogP6.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2R,3R)-4-benzoyloxy-2,3-bis(trimethylsilyloxy)butyl] benzoate
CID 67190343
(E)-1,5-diphenyl-3-(trifluoromethyl)pent-4-en-1-one
CID 102234820
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
CID 139024478
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile
CID 46868172
[(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate
CID 177453026
2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile
CID 46868173

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate?
The IUPAC name of [(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate (CID 102291207) is [(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate.
What is the SMILES notation for [(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate?
The canonical SMILES for [(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate is O=C(CC(/C=C/c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate?
The InChIKey is VDNKUZFAYIMRPV-DYOWLPKFSA-N. The full InChI is InChI=1S/C33H28O5/c34-30(26-15-7-2-8-16-26)23-29(22-21-25-13-5-1-6-14-25)31(38-33(36)28-19-11-4-12-20-28)24-37-32(35)27-17-9-3-10-18-27/h1-22,29,31H,23-24H2/b22-21+/t29?,31-/m1/s1.
What are the key properties of [(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate?
[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate has a molecular weight of 504.58 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate is sourced from PubChem (CID 102291207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).