ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate

C36H33ClNO6P — CID 132568659

IUPACethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C(C1=C[C@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@H]1[N+](=O)[O-])=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H33ClNO6P/c1-3-43-35(39)30-24-31(33(38(41)42)32(30)25-20-22-26(37)23-21-25)34(36(40)44-4-2)45(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-24,30,32-33H,3-4H2,1-2H3/t30-,32-,33-/m0/s1
InChIKeyBMJZKDVZPWYUIO-RGRQWMLTSA-N
MW642.09 g/mol
LogP5.92
Rot. Bonds10

About ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate

ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate (PubChem CID 132568659) has the molecular formula C36H33ClNO6P and a molecular weight of 642.09 g/mol. Its IUPAC name is ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate
PubChem CID132568659
Molecular FormulaC36H33ClNO6P
Molecular Weight642.09 g/mol
Exact Mass641.17
IUPAC Nameethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C(C1=C[C@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@H]1[N+](=O)[O-])=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H33ClNO6P/c1-3-43-35(39)30-24-31(33(38(41)42)32(30)25-20-22-26(37)23-21-25)34(36(40)44-4-2)45(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-24,30,32-33H,3-4H2,1-2H3/t30-,32-,33-/m0/s1
InChIKeyBMJZKDVZPWYUIO-RGRQWMLTSA-N
XLogP5.92
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.09
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate (CID 132568659) is ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate is CCOC(=O)C(C1=C[C@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@H]1[N+](=O)[O-])=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate?
The InChIKey is BMJZKDVZPWYUIO-RGRQWMLTSA-N. The full InChI is InChI=1S/C36H33ClNO6P/c1-3-43-35(39)30-24-31(33(38(41)42)32(30)25-20-22-26(37)23-21-25)34(36(40)44-4-2)45(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-24,30,32-33H,3-4H2,1-2H3/t30-,32-,33-/m0/s1.
What are the key properties of ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate?
ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate has a molecular weight of 642.09 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 132568659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).