ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate

C26H39N3O6 — CID 139748843

IUPACethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate
SMILESCCOC(=O)CCCCCC(C(=O)Nc1cc(OC)cc(C(C)(C)C)c1OCOC)n1ccnc1
InChIInChI=1S/C26H39N3O6/c1-7-34-23(30)12-10-8-9-11-22(29-14-13-27-17-29)25(31)28-21-16-19(33-6)15-20(26(2,3)4)24(21)35-18-32-5/h13-17,22H,7-12,18H2,1-6H3,(H,28,31)
InChIKeyZFLKZNAOJXECBK-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.87
Rot. Bonds14

About ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate

ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate (PubChem CID 139748843) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate
PubChem CID139748843
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Nameethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate
SMILESCCOC(=O)CCCCCC(C(=O)Nc1cc(OC)cc(C(C)(C)C)c1OCOC)n1ccnc1
InChIInChI=1S/C26H39N3O6/c1-7-34-23(30)12-10-8-9-11-22(29-14-13-27-17-29)25(31)28-21-16-19(33-6)15-20(26(2,3)4)24(21)35-18-32-5/h13-17,22H,7-12,18H2,1-6H3,(H,28,31)
InChIKeyZFLKZNAOJXECBK-UHFFFAOYSA-N
XLogP4.87
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate?
The IUPAC name of ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate (CID 139748843) is ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate.
What is the SMILES notation for ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate?
The canonical SMILES for ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate is CCOC(=O)CCCCCC(C(=O)Nc1cc(OC)cc(C(C)(C)C)c1OCOC)n1ccnc1.
What is the InChIKey of ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate?
The InChIKey is ZFLKZNAOJXECBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-7-34-23(30)12-10-8-9-11-22(29-14-13-27-17-29)25(31)28-21-16-19(33-6)15-20(26(2,3)4)24(21)35-18-32-5/h13-17,22H,7-12,18H2,1-6H3,(H,28,31).
What are the key properties of ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate?
ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate has a molecular weight of 489.61 g/mol, XLogP of 4.87, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate is sourced from PubChem (CID 139748843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).