[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate

C34H30O4 — CID 170939271

IUPAC[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
SMILESO=C(OC1C2CCC(CC2)C1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H30O4/c35-33(29-19-11-25(12-20-29)23-7-3-1-4-8-23)37-31-27-15-17-28(18-16-27)32(31)38-34(36)30-21-13-26(14-22-30)24-9-5-2-6-10-24/h1-14,19-22,27-28,31-32H,15-18H2
InChIKeyGTAFTPVIQNJFHO-UHFFFAOYSA-N
MW502.61 g/mol
LogP7.59
Rot. Bonds6

About [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate

[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate (PubChem CID 170939271) has the molecular formula C34H30O4 and a molecular weight of 502.61 g/mol. Its IUPAC name is [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
PubChem CID170939271
Molecular FormulaC34H30O4
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC Name[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
SMILESO=C(OC1C2CCC(CC2)C1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H30O4/c35-33(29-19-11-25(12-20-29)23-7-3-1-4-8-23)37-31-27-15-17-28(18-16-27)32(31)38-34(36)30-21-13-26(14-22-30)24-9-5-2-6-10-24/h1-14,19-22,27-28,31-32H,15-18H2
InChIKeyGTAFTPVIQNJFHO-UHFFFAOYSA-N
XLogP7.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate with MolForge

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Related Compounds

[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
CID 170939255
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 101358027
[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 118337718
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 163270771
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448

Frequently Asked Questions

What is the IUPAC name of [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate?
The IUPAC name of [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate (CID 170939271) is [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate.
What is the SMILES notation for [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate?
The canonical SMILES for [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate is O=C(OC1C2CCC(CC2)C1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate?
The InChIKey is GTAFTPVIQNJFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O4/c35-33(29-19-11-25(12-20-29)23-7-3-1-4-8-23)37-31-27-15-17-28(18-16-27)32(31)38-34(36)30-21-13-26(14-22-30)24-9-5-2-6-10-24/h1-14,19-22,27-28,31-32H,15-18H2.
What are the key properties of [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate?
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate has a molecular weight of 502.61 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate is sourced from PubChem (CID 170939271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).