ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate

C29H34N2O4 — CID 126583644

IUPACethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1Cn1cc(C)nc1C1=CCC(c2ccco2)C=C1
InChIInChI=1S/C29H34N2O4/c1-3-33-28(32)13-5-4-8-18-34-27-11-7-6-10-25(27)21-31-20-22(2)30-29(31)24-16-14-23(15-17-24)26-12-9-19-35-26/h6-7,9-12,14,16-17,19-20,23H,3-5,8,13,15,18,21H2,1-2H3
InChIKeyZVQKMTYQCSWBIC-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.46
Rot. Bonds12

About ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate

ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate (PubChem CID 126583644) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate
PubChem CID126583644
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Nameethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1Cn1cc(C)nc1C1=CCC(c2ccco2)C=C1
InChIInChI=1S/C29H34N2O4/c1-3-33-28(32)13-5-4-8-18-34-27-11-7-6-10-25(27)21-31-20-22(2)30-29(31)24-16-14-23(15-17-24)26-12-9-19-35-26/h6-7,9-12,14,16-17,19-20,23H,3-5,8,13,15,18,21H2,1-2H3
InChIKeyZVQKMTYQCSWBIC-UHFFFAOYSA-N
XLogP6.46
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate with MolForge

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Related Compounds

6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
CID 117629741
(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269564
(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid
CID 126752344
(R)-3-methyl-6-(2-((5-methyl-2-(4-(trifluoromethoxy)phenyl)-1H-imidazol-1-yl)methyl)phenoxy)hexanoic acid
CID 126752361
(3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-(trifluoromethyl)imidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 132009300
Bocidelpar
CID 126752383
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 10250304
2-[[4-[[2-Butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
CID 19815286
6-[2-[[5-Methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 121269556
6-[2-[[2-[4-(Furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
CID 121269570
(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752322
(3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752347

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate (CID 126583644) is ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccccc1Cn1cc(C)nc1C1=CCC(c2ccco2)C=C1.
What is the InChIKey of ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
The InChIKey is ZVQKMTYQCSWBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-3-33-28(32)13-5-4-8-18-34-27-11-7-6-10-25(27)21-31-20-22(2)30-29(31)24-16-14-23(15-17-24)26-12-9-19-35-26/h6-7,9-12,14,16-17,19-20,23H,3-5,8,13,15,18,21H2,1-2H3.
What are the key properties of ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate has a molecular weight of 474.60 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[2-[4-(furan-2-yl)cyclohexa-1,5-dien-1-yl]-4-methylimidazol-1-yl]methyl]phenoxy]hexanoate is sourced from PubChem (CID 126583644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).