ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate

C28H41NO5Si — CID 15981719

IUPACethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate
SMILESCCOC(=O)/C1=C(C(C)O[Si](C)(C)C(C)(C)C)/C(=C/Nc2ccc(OC)cc2)C(=O)/C(C)=C\CC1
InChIInChI=1S/C28H41NO5Si/c1-10-33-27(31)23-13-11-12-19(2)26(30)24(18-29-21-14-16-22(32-7)17-15-21)25(23)20(3)34-35(8,9)28(4,5)6/h12,14-18,20,29H,10-11,13H2,1-9H3/b19-12-,24-18-,25-23+
InChIKeyWVSKAWDTDJTAME-ZMLMNBPASA-N
MW499.72 g/mol
LogP6.57
Rot. Bonds8

About ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate

ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate (PubChem CID 15981719) has the molecular formula C28H41NO5Si and a molecular weight of 499.72 g/mol. Its IUPAC name is ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate
PubChem CID15981719
Molecular FormulaC28H41NO5Si
Molecular Weight499.72 g/mol
Exact Mass499.28
IUPAC Nameethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate
SMILESCCOC(=O)/C1=C(C(C)O[Si](C)(C)C(C)(C)C)/C(=C/Nc2ccc(OC)cc2)C(=O)/C(C)=C\CC1
InChIInChI=1S/C28H41NO5Si/c1-10-33-27(31)23-13-11-12-19(2)26(30)24(18-29-21-14-16-22(32-7)17-15-21)25(23)20(3)34-35(8,9)28(4,5)6/h12,14-18,20,29H,10-11,13H2,1-9H3/b19-12-,24-18-,25-23+
InChIKeyWVSKAWDTDJTAME-ZMLMNBPASA-N
XLogP6.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate?
The IUPAC name of ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate (CID 15981719) is ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate is CCOC(=O)/C1=C(C(C)O[Si](C)(C)C(C)(C)C)/C(=C/Nc2ccc(OC)cc2)C(=O)/C(C)=C\CC1.
What is the InChIKey of ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate?
The InChIKey is WVSKAWDTDJTAME-ZMLMNBPASA-N. The full InChI is InChI=1S/C28H41NO5Si/c1-10-33-27(31)23-13-11-12-19(2)26(30)24(18-29-21-14-16-22(32-7)17-15-21)25(23)20(3)34-35(8,9)28(4,5)6/h12,14-18,20,29H,10-11,13H2,1-9H3/b19-12-,24-18-,25-23+.
What are the key properties of ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate?
ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate has a molecular weight of 499.72 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z,3Z,5Z)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyanilino)methylidene]-5-methyl-4-oxocycloocta-1,5-diene-1-carboxylate is sourced from PubChem (CID 15981719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).