(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid

C28H28N2O4 — CID 121269564

IUPAC(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
SMILESC/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIInChI=1S/C28H28N2O4/c1-20(9-14-27(31)32)15-17-34-26-7-4-3-6-24(26)19-30-21(2)18-29-28(30)23-12-10-22(11-13-23)25-8-5-16-33-25/h3-8,10-13,15-16,18H,9,14,17,19H2,1-2H3,(H,31,32)/b20-15+
InChIKeyQRRFNECOYNWYLD-HMMYKYKNSA-N
MW456.54 g/mol
LogP6.36
Rot. Bonds10

About (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid

(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid (PubChem CID 121269564) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
PubChem CID121269564
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
SMILESC/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIInChI=1S/C28H28N2O4/c1-20(9-14-27(31)32)15-17-34-26-7-4-3-6-24(26)19-30-21(2)18-29-28(30)23-12-10-22(11-13-23)25-8-5-16-33-25/h3-8,10-13,15-16,18H,9,14,17,19H2,1-2H3,(H,31,32)/b20-15+
InChIKeyQRRFNECOYNWYLD-HMMYKYKNSA-N
XLogP6.36
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid with MolForge

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Related Compounds

(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 126583763
6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]hexanoic acid;6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid;6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-5-methylimidazol-2-yl]phenoxy]hexanoic acid;6-[2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid
CID 159166180
(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129027008
6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 138488028
6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid
CID 121270091
6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid
CID 86281959
3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126752364
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid
CID 123579361
4-[4-(furan-2-yl)phenyl]-4-oxobutanoic acid
CID 23005243
ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 121269552
2-(4-iodophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;(4R)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole
CID 157138534
(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129027021

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid (CID 121269564) is (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid is C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(-c2ccco2)cc1)CCC(=O)O.
What is the InChIKey of (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
The InChIKey is QRRFNECOYNWYLD-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-20(9-14-27(31)32)15-17-34-26-7-4-3-6-24(26)19-30-21(2)18-29-28(30)23-12-10-22(11-13-23)25-8-5-16-33-25/h3-8,10-13,15-16,18H,9,14,17,19H2,1-2H3,(H,31,32)/b20-15+.
What are the key properties of (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid has a molecular weight of 456.54 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid is sourced from PubChem (CID 121269564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).