ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate

C28H32N2O4 — CID 121269552

IUPACethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1Cn1c(C)cnc1-c1ccc2oc(C)cc2c1
InChIInChI=1S/C28H32N2O4/c1-4-32-27(31)12-6-5-9-15-33-25-11-8-7-10-23(25)19-30-20(2)18-29-28(30)22-13-14-26-24(17-22)16-21(3)34-26/h7-8,10-11,13-14,16-18H,4-6,9,12,15,19H2,1-3H3
InChIKeyCRRRMMOVFQQPGF-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.46
Rot. Bonds11

About ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate

ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate (PubChem CID 121269552) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate
PubChem CID121269552
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Nameethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1Cn1c(C)cnc1-c1ccc2oc(C)cc2c1
InChIInChI=1S/C28H32N2O4/c1-4-32-27(31)12-6-5-9-15-33-25-11-8-7-10-23(25)19-30-20(2)18-29-28(30)22-13-14-26-24(17-22)16-21(3)34-26/h7-8,10-11,13-14,16-18H,4-6,9,12,15,19H2,1-3H3
InChIKeyCRRRMMOVFQQPGF-UHFFFAOYSA-N
XLogP6.46
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate (CID 121269552) is ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccccc1Cn1c(C)cnc1-c1ccc2oc(C)cc2c1.
What is the InChIKey of ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate?
The InChIKey is CRRRMMOVFQQPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-4-32-27(31)12-6-5-9-15-33-25-11-8-7-10-23(25)19-30-20(2)18-29-28(30)22-13-14-26-24(17-22)16-21(3)34-26/h7-8,10-11,13-14,16-18H,4-6,9,12,15,19H2,1-3H3.
What are the key properties of ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate?
ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate has a molecular weight of 460.57 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate is sourced from PubChem (CID 121269552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).