ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate

C37H32O3 — CID 100927530

IUPACethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC/C=C1\C(C(=O)OCC)C2(c3ccccc3)C(=O)C1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C37H32O3/c1-3-17-30-33(34(38)40-4-2)37(29-24-15-8-16-25-29)32(27-20-11-6-12-21-27)31(26-18-9-5-10-19-26)36(30,35(37)39)28-22-13-7-14-23-28/h5-25,33H,3-4H2,1-2H3/b30-17+
InChIKeyNQBQVHITDHEBNV-OCSSWDANSA-N
MW524.66 g/mol
LogP7.59
Rot. Bonds7

About ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 100927530) has the molecular formula C37H32O3 and a molecular weight of 524.66 g/mol. Its IUPAC name is ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID100927530
Molecular FormulaC37H32O3
Molecular Weight524.66 g/mol
Exact Mass524.24
IUPAC Nameethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC/C=C1\C(C(=O)OCC)C2(c3ccccc3)C(=O)C1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C37H32O3/c1-3-17-30-33(34(38)40-4-2)37(29-24-15-8-16-25-29)32(27-20-11-6-12-21-27)31(26-18-9-5-10-19-26)36(30,35(37)39)28-22-13-7-14-23-28/h5-25,33H,3-4H2,1-2H3/b30-17+
InChIKeyNQBQVHITDHEBNV-OCSSWDANSA-N
XLogP7.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 100927530) is ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate is CC/C=C1\C(C(=O)OCC)C2(c3ccccc3)C(=O)C1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NQBQVHITDHEBNV-OCSSWDANSA-N. The full InChI is InChI=1S/C37H32O3/c1-3-17-30-33(34(38)40-4-2)37(29-24-15-8-16-25-29)32(27-20-11-6-12-21-27)31(26-18-9-5-10-19-26)36(30,35(37)39)28-22-13-7-14-23-28/h5-25,33H,3-4H2,1-2H3/b30-17+.
What are the key properties of ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 100927530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).