[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate

C30H28O4 — CID 170939262

IUPAC[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate
SMILESO=C(OC1C2CCC(C(/C=C/c3ccccc3)C2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28O4/c31-29(22-12-6-2-7-13-22)33-27-25-18-19-26(24(20-25)17-16-21-10-4-1-5-11-21)28(27)34-30(32)23-14-8-3-9-15-23/h1-17,24-28H,18-20H2/b17-16+
InChIKeyQVJDHPWPGAPXBF-WUKNDPDISA-N
MW452.55 g/mol
LogP6.20
Rot. Bonds6

About [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate

[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate (PubChem CID 170939262) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate
PubChem CID170939262
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate
SMILESO=C(OC1C2CCC(C(/C=C/c3ccccc3)C2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28O4/c31-29(22-12-6-2-7-13-22)33-27-25-18-19-26(24(20-25)17-16-21-10-4-1-5-11-21)28(27)34-30(32)23-14-8-3-9-15-23/h1-17,24-28H,18-20H2/b17-16+
InChIKeyQVJDHPWPGAPXBF-WUKNDPDISA-N
XLogP6.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate with MolForge

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Related Compounds

(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
(1R,2R,3R)-3-benzoyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carbaldehyde
CID 135063555
3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid
CID 71232384
methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
CID 139212882
2-[(E)-2-phenylethenyl]cyclopropan-1-amine
CID 122640920
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
(5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate
CID 170674318
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
CID 170674095

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate?
The IUPAC name of [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate (CID 170939262) is [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate?
The canonical SMILES for [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate is O=C(OC1C2CCC(C(/C=C/c3ccccc3)C2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate?
The InChIKey is QVJDHPWPGAPXBF-WUKNDPDISA-N. The full InChI is InChI=1S/C30H28O4/c31-29(22-12-6-2-7-13-22)33-27-25-18-19-26(24(20-25)17-16-21-10-4-1-5-11-21)28(27)34-30(32)23-14-8-3-9-15-23/h1-17,24-28H,18-20H2/b17-16+.
What are the key properties of [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate?
[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate has a molecular weight of 452.55 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate is sourced from PubChem (CID 170939262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).