ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate

C43H57NO6 — CID 118726973

IUPACethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1C/C(=C\c2ccc(C(=O)OCC)cc2)C(=O)/C(=C/c2ccc(C(=O)OCC)cc2)C1
InChIInChI=1S/C43H57NO6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40(45)44-32-38(30-34-22-26-36(27-23-34)42(47)49-5-2)41(46)39(33-44)31-35-24-28-37(29-25-35)43(48)50-6-3/h13-14,22-31H,4-12,15-21,32-33H2,1-3H3/b14-13-,38-30+,39-31+
InChIKeyRJIMAVWZHVYTIP-OYMTXNDESA-N
MW683.93 g/mol
LogP9.96
Rot. Bonds21

About ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate

ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate (PubChem CID 118726973) has the molecular formula C43H57NO6 and a molecular weight of 683.93 g/mol. Its IUPAC name is ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate
PubChem CID118726973
Molecular FormulaC43H57NO6
Molecular Weight683.93 g/mol
Exact Mass683.42
IUPAC Nameethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1C/C(=C\c2ccc(C(=O)OCC)cc2)C(=O)/C(=C/c2ccc(C(=O)OCC)cc2)C1
InChIInChI=1S/C43H57NO6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40(45)44-32-38(30-34-22-26-36(27-23-34)42(47)49-5-2)41(46)39(33-44)31-35-24-28-37(29-25-35)43(48)50-6-3/h13-14,22-31H,4-12,15-21,32-33H2,1-3H3/b14-13-,38-30+,39-31+
InChIKeyRJIMAVWZHVYTIP-OYMTXNDESA-N
XLogP9.96
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.93
LogP ≤ 59.96
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Carebastine
CID 65820
4-[4-(Benzyloxy)piperidino]butyl benzoate
CID 9969234
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate
CID 4073358
N-[1-(3,3-diphenylpropyl)-4-piperidinyl]-N-methyl-4-methoxycarbonylphenylacetamide
CID 44392103
Ethyl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate
CID 44450563
Propanocaine
CID 71631
Propionic acid 1-(4-oxo-4-phenyl-butyl)-4-phenyl-piperidin-4-yl ester
CID 424716
4-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11144726
Isopropyl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate
CID 44585193
Methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride
CID 45262166
[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride
CID 46230942
[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride
CID 46230993

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate?
The IUPAC name of ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate (CID 118726973) is ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate is CCCCCCCC/C=C\CCCCCCCC(=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)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate?
The InChIKey is RJIMAVWZHVYTIP-OYMTXNDESA-N. The full InChI is InChI=1S/C43H57NO6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40(45)44-32-38(30-34-22-26-36(27-23-34)42(47)49-5-2)41(46)39(33-44)31-35-24-28-37(29-25-35)43(48)50-6-3/h13-14,22-31H,4-12,15-21,32-33H2,1-3H3/b14-13-,38-30+,39-31+.
What are the key properties of ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate?
ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate has a molecular weight of 683.93 g/mol, XLogP of 9.96, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-[(5E)-5-[(4-ethoxycarbonylphenyl)methylidene]-1-[(Z)-octadec-9-enoyl]-4-oxopiperidin-3-ylidene]methyl]benzoate is sourced from PubChem (CID 118726973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).