diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate

C36H32O4 — CID 92844906

IUPACdiethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C36H32O4/c1-3-39-35(37)33-31(27-21-13-7-14-22-27)29(25-17-9-5-10-18-25)30(26-19-11-6-12-20-26)32(28-23-15-8-16-24-28)34(33)36(38)40-4-2/h5-24,33-34H,3-4H2,1-2H3/t33-,34+
InChIKeyKQUZEPKMEBLUIM-AQOUDTPCSA-N
MW528.65 g/mol
LogP7.58
Rot. Bonds8

About diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate

diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate (PubChem CID 92844906) has the molecular formula C36H32O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
PubChem CID92844906
Molecular FormulaC36H32O4
Molecular Weight528.65 g/mol
Exact Mass528.23
IUPAC Namediethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C36H32O4/c1-3-39-35(37)33-31(27-21-13-7-14-22-27)29(25-17-9-5-10-18-25)30(26-19-11-6-12-20-26)32(28-23-15-8-16-24-28)34(33)36(38)40-4-2/h5-24,33-34H,3-4H2,1-2H3/t33-,34+
InChIKeyKQUZEPKMEBLUIM-AQOUDTPCSA-N
XLogP7.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate
CID 16724985
ethyl 2-(2,3-diphenylcycloprop-2-en-1-yl)acetate
CID 134888250
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
ethyl 6-methyl-4-oxo-5-phenyl-3H-pyridine-3-carboxylate
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diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate
CID 88705457
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CID 15261796
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
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CID 129438808

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate?
The IUPAC name of diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate (CID 92844906) is diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate is CCOC(=O)[C@@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate?
The InChIKey is KQUZEPKMEBLUIM-AQOUDTPCSA-N. The full InChI is InChI=1S/C36H32O4/c1-3-39-35(37)33-31(27-21-13-7-14-22-27)29(25-17-9-5-10-18-25)30(26-19-11-6-12-20-26)32(28-23-15-8-16-24-28)34(33)36(38)40-4-2/h5-24,33-34H,3-4H2,1-2H3/t33-,34+.
What are the key properties of diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate?
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate has a molecular weight of 528.65 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate is sourced from PubChem (CID 92844906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).