tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate

C40H56N4O9 — CID 46231978

IUPACtert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(CCCCCCCCCCNC(=O)OC(C)(C)C)nn3)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C40H56N4O9/c1-40(2,3)53-39(46)41-21-15-13-11-9-10-12-14-16-22-44-27-31(42-43-44)28-52-38-35(49-6)25-30(26-36(38)50-7)18-20-32(45)19-17-29-23-33(47-4)37(51-8)34(24-29)48-5/h17-20,23-27H,9-16,21-22,28H2,1-8H3,(H,41,46)/b19-17+,20-18+
InChIKeyGJCKOHDBNYQGOF-XPWSMXQVSA-N
MW736.91 g/mol
LogP7.84
Rot. Bonds23

About tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate

tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate (PubChem CID 46231978) has the molecular formula C40H56N4O9 and a molecular weight of 736.91 g/mol. Its IUPAC name is tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate
PubChem CID46231978
Molecular FormulaC40H56N4O9
Molecular Weight736.91 g/mol
Exact Mass736.40
IUPAC Nametert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(CCCCCCCCCCNC(=O)OC(C)(C)C)nn3)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C40H56N4O9/c1-40(2,3)53-39(46)41-21-15-13-11-9-10-12-14-16-22-44-27-31(42-43-44)28-52-38-35(49-6)25-30(26-36(38)50-7)18-20-32(45)19-17-29-23-33(47-4)37(51-8)34(24-29)48-5/h17-20,23-27H,9-16,21-22,28H2,1-8H3,(H,41,46)/b19-17+,20-18+
InChIKeyGJCKOHDBNYQGOF-XPWSMXQVSA-N
XLogP7.84
TPSA141.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate?
The IUPAC name of tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate (CID 46231978) is tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate.
What is the SMILES notation for tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate?
The canonical SMILES for tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate is COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(CCCCCCCCCCNC(=O)OC(C)(C)C)nn3)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate?
The InChIKey is GJCKOHDBNYQGOF-XPWSMXQVSA-N. The full InChI is InChI=1S/C40H56N4O9/c1-40(2,3)53-39(46)41-21-15-13-11-9-10-12-14-16-22-44-27-31(42-43-44)28-52-38-35(49-6)25-30(26-36(38)50-7)18-20-32(45)19-17-29-23-33(47-4)37(51-8)34(24-29)48-5/h17-20,23-27H,9-16,21-22,28H2,1-8H3,(H,41,46)/b19-17+,20-18+.
What are the key properties of tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate?
tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate has a molecular weight of 736.91 g/mol, XLogP of 7.84, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate is sourced from PubChem (CID 46231978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).