[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate

C32H30O4 — CID 141068150

IUPAC[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
SMILESO=C(OCC(Cc1ccccc1)C(COC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C32H30O4/c33-31(27-17-9-3-10-18-27)35-23-29(21-25-13-5-1-6-14-25)30(22-26-15-7-2-8-16-26)24-36-32(34)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2
InChIKeyADRLBSSCEQWBSO-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.42
Rot. Bonds11

About [3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate

[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate (PubChem CID 141068150) has the molecular formula C32H30O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is [3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate.

Molecular Properties

Compound Name[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
PubChem CID141068150
Molecular FormulaC32H30O4
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Name[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
SMILESO=C(OCC(Cc1ccccc1)C(COC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C32H30O4/c33-31(27-17-9-3-10-18-27)35-23-29(21-25-13-5-1-6-14-25)30(22-26-15-7-2-8-16-26)24-36-32(34)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2
InChIKeyADRLBSSCEQWBSO-UHFFFAOYSA-N
XLogP6.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314
[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate
CID 102251622
benzyl benzoate
CID 2345
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
potassium hydroxymethyl benzoate
CID 22993318
(2-benzyl-3-methylbutyl) carbamate
CID 67758924
[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate
CID 178179096
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802

Frequently Asked Questions

What is the IUPAC name of [3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate?
The IUPAC name of [3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate (CID 141068150) is [3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate.
What is the SMILES notation for [3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate?
The canonical SMILES for [3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate is O=C(OCC(Cc1ccccc1)C(COC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate?
The InChIKey is ADRLBSSCEQWBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O4/c33-31(27-17-9-3-10-18-27)35-23-29(21-25-13-5-1-6-14-25)30(22-26-15-7-2-8-16-26)24-36-32(34)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2.
What are the key properties of [3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate?
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate has a molecular weight of 478.59 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate is sourced from PubChem (CID 141068150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).