[5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate

C48H42O6 — CID 70881821

IUPAC[5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate
SMILESCC(CC(OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(CC(C)c1ccccc1)OC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C48H42O6/c1-33(35-15-7-3-8-16-35)31-43(53-47(51)41-27-23-39(24-28-41)45(49)37-19-11-5-12-20-37)44(32-34(2)36-17-9-4-10-18-36)54-48(52)42-29-25-40(26-30-42)46(50)38-21-13-6-14-22-38/h3-30,33-34,43-44H,31-32H2,1-2H3
InChIKeyJRVWFAZBRCYYKY-UHFFFAOYSA-N
MW714.86 g/mol
LogP10.29
Rot. Bonds15

About [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate

[5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate (PubChem CID 70881821) has the molecular formula C48H42O6 and a molecular weight of 714.86 g/mol. Its IUPAC name is [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate
PubChem CID70881821
Molecular FormulaC48H42O6
Molecular Weight714.86 g/mol
Exact Mass714.30
IUPAC Name[5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate
SMILESCC(CC(OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(CC(C)c1ccccc1)OC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C48H42O6/c1-33(35-15-7-3-8-16-35)31-43(53-47(51)41-27-23-39(24-28-41)45(49)37-19-11-5-12-20-37)44(32-34(2)36-17-9-4-10-18-36)54-48(52)42-29-25-40(26-30-42)46(50)38-21-13-6-14-22-38/h3-30,33-34,43-44H,31-32H2,1-2H3
InChIKeyJRVWFAZBRCYYKY-UHFFFAOYSA-N
XLogP10.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate
CID 7203753
2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid
CID 89061436
1-phenylethyl benzoate
CID 174857426
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
[(2R)-2-phenylpropyl] benzoate
CID 101021839
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 157456534

Frequently Asked Questions

What is the IUPAC name of [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate?
The IUPAC name of [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate (CID 70881821) is [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate.
What is the SMILES notation for [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate?
The canonical SMILES for [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate is CC(CC(OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(CC(C)c1ccccc1)OC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate?
The InChIKey is JRVWFAZBRCYYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O6/c1-33(35-15-7-3-8-16-35)31-43(53-47(51)41-27-23-39(24-28-41)45(49)37-19-11-5-12-20-37)44(32-34(2)36-17-9-4-10-18-36)54-48(52)42-29-25-40(26-30-42)46(50)38-21-13-6-14-22-38/h3-30,33-34,43-44H,31-32H2,1-2H3.
What are the key properties of [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate?
[5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate has a molecular weight of 714.86 g/mol, XLogP of 10.29, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate is sourced from PubChem (CID 70881821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).