ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate

C37H47NO6 — CID 118726971

IUPACethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate
SMILESCCCCCCCCCCCC(=O)N1C/C(=C\c2ccc(C(=O)OCC)cc2)C(=O)/C(=C/c2ccc(C(=O)OCC)cc2)C1
InChIInChI=1S/C37H47NO6/c1-4-7-8-9-10-11-12-13-14-15-34(39)38-26-32(24-28-16-20-30(21-17-28)36(41)43-5-2)35(40)33(27-38)25-29-18-22-31(23-19-29)37(42)44-6-3/h16-25H,4-15,26-27H2,1-3H3/b32-24+,33-25+
InChIKeyXQUSNBBQGVMWCX-NFHPJVLCSA-N
MW601.78 g/mol
LogP7.84
Rot. Bonds16

About ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate

ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate (PubChem CID 118726971) has the molecular formula C37H47NO6 and a molecular weight of 601.78 g/mol. Its IUPAC name is ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate
PubChem CID118726971
Molecular FormulaC37H47NO6
Molecular Weight601.78 g/mol
Exact Mass601.34
IUPAC Nameethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate
SMILESCCCCCCCCCCCC(=O)N1C/C(=C\c2ccc(C(=O)OCC)cc2)C(=O)/C(=C/c2ccc(C(=O)OCC)cc2)C1
InChIInChI=1S/C37H47NO6/c1-4-7-8-9-10-11-12-13-14-15-34(39)38-26-32(24-28-16-20-30(21-17-28)36(41)43-5-2)35(40)33(27-38)25-29-18-22-31(23-19-29)37(42)44-6-3/h16-25H,4-15,26-27H2,1-3H3/b32-24+,33-25+
InChIKeyXQUSNBBQGVMWCX-NFHPJVLCSA-N
XLogP7.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.78
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate?
The IUPAC name of ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate (CID 118726971) is ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate is CCCCCCCCCCCC(=O)N1C/C(=C\c2ccc(C(=O)OCC)cc2)C(=O)/C(=C/c2ccc(C(=O)OCC)cc2)C1.
What is the InChIKey of ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate?
The InChIKey is XQUSNBBQGVMWCX-NFHPJVLCSA-N. The full InChI is InChI=1S/C37H47NO6/c1-4-7-8-9-10-11-12-13-14-15-34(39)38-26-32(24-28-16-20-30(21-17-28)36(41)43-5-2)35(40)33(27-38)25-29-18-22-31(23-19-29)37(42)44-6-3/h16-25H,4-15,26-27H2,1-3H3/b32-24+,33-25+.
What are the key properties of ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate?
ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate has a molecular weight of 601.78 g/mol, XLogP of 7.84, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-[(5E)-1-dodecanoyl-5-[(4-ethoxycarbonylphenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzoate is sourced from PubChem (CID 118726971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).