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

C36H30O3 — CID 100927529

IUPACethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC/C=C1\C(C(=O)OCC)C2(c3ccccc3)C(=O)C1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C36H30O3/c1-3-29-32(33(37)39-4-2)36(28-23-15-8-16-24-28)31(26-19-11-6-12-20-26)30(25-17-9-5-10-18-25)35(29,34(36)38)27-21-13-7-14-22-27/h3,5-24,32H,4H2,1-2H3/b29-3+
InChIKeyJNRDGZWMVSHMBY-KHEHHPRCSA-N
MW510.63 g/mol
LogP7.20
Rot. Bonds6

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

ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 100927529) has the molecular formula C36H30O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID100927529
Molecular FormulaC36H30O3
Molecular Weight510.63 g/mol
Exact Mass510.22
IUPAC Nameethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC/C=C1\C(C(=O)OCC)C2(c3ccccc3)C(=O)C1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C36H30O3/c1-3-29-32(33(37)39-4-2)36(28-23-15-8-16-24-28)31(26-19-11-6-12-20-26)30(25-17-9-5-10-18-25)35(29,34(36)38)27-21-13-7-14-22-27/h3,5-24,32H,4H2,1-2H3/b29-3+
InChIKeyJNRDGZWMVSHMBY-KHEHHPRCSA-N
XLogP7.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 57.20
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)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 100927529) is ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is C/C=C1\C(C(=O)OCC)C2(c3ccccc3)C(=O)C1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JNRDGZWMVSHMBY-KHEHHPRCSA-N. The full InChI is InChI=1S/C36H30O3/c1-3-29-32(33(37)39-4-2)36(28-23-15-8-16-24-28)31(26-19-11-6-12-20-26)30(25-17-9-5-10-18-25)35(29,34(36)38)27-21-13-7-14-22-27/h3,5-24,32H,4H2,1-2H3/b29-3+.
What are the key properties of ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 100927529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).