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

C28H30N2O4 — CID 126583763

IUPAC(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
SMILESC/C(=C\COc1ccccc1CN1C(c2ccc(-c3ccco3)cc2)=NCC1C)CCC(=O)O
InChIInChI=1S/C28H30N2O4/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/h3-8,10-13,15-16,21H,9,14,17-19H2,1-2H3,(H,31,32)/b20-15+
InChIKeyWEWJGIUJTAYMPM-HMMYKYKNSA-N
MW458.56 g/mol
LogP5.79
Rot. Bonds10

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

(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid (PubChem CID 126583763) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
PubChem CID126583763
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
SMILESC/C(=C\COc1ccccc1CN1C(c2ccc(-c3ccco3)cc2)=NCC1C)CCC(=O)O
InChIInChI=1S/C28H30N2O4/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/h3-8,10-13,15-16,21H,9,14,17-19H2,1-2H3,(H,31,32)/b20-15+
InChIKeyWEWJGIUJTAYMPM-HMMYKYKNSA-N
XLogP5.79
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269564
6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126583782
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid
CID 123579361
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
CID 121269401
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid
CID 121269406
4-[4-(furan-2-yl)phenyl]-4-oxobutanoic acid
CID 23005243
(E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid
CID 145060846
6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid
CID 121270091
methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate
CID 121277085
6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid
CID 121270379

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
The IUPAC name of (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) is (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-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-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid is C/C(=C\COc1ccccc1CN1C(c2ccc(-c3ccco3)cc2)=NCC1C)CCC(=O)O.
What is the InChIKey of (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
The InChIKey is WEWJGIUJTAYMPM-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H30N2O4/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/h3-8,10-13,15-16,21H,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-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid has a molecular weight of 458.56 g/mol, XLogP of 5.79, 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-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid is sourced from PubChem (CID 126583763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).