(3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid

C25H28F2N2O4 — CID 126752347

IUPAC(3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(OC(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIInChI=1S/C25H28F2N2O4/c1-17(14-23(30)31)6-5-13-32-22-8-4-3-7-20(22)16-29-18(2)15-28-24(29)19-9-11-21(12-10-19)33-25(26)27/h3-4,7-12,15,17,25H,5-6,13-14,16H2,1-2H3,(H,30,31)/t17-/m1/s1
InChIKeyIMECUCANUVGFRR-QGZVFWFLSA-N
MW458.51 g/mol
LogP5.78
Rot. Bonds12

About (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid

(3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (PubChem CID 126752347) has the molecular formula C25H28F2N2O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
PubChem CID126752347
Molecular FormulaC25H28F2N2O4
Molecular Weight458.51 g/mol
Exact Mass458.20
IUPAC Name(3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(OC(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIInChI=1S/C25H28F2N2O4/c1-17(14-23(30)31)6-5-13-32-22-8-4-3-7-20(22)16-29-18(2)15-28-24(29)19-9-11-21(12-10-19)33-25(26)27/h3-4,7-12,15,17,25H,5-6,13-14,16H2,1-2H3,(H,30,31)/t17-/m1/s1
InChIKeyIMECUCANUVGFRR-QGZVFWFLSA-N
XLogP5.78
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid 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
(3R)-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752343
(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
2-[[4-[[2-Butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
CID 19815286
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
CID 25008421
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 58725140
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

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The IUPAC name of (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (CID 126752347) is (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.
What is the SMILES notation for (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The canonical SMILES for (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is Cc1cnc(-c2ccc(OC(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O.
What is the InChIKey of (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The InChIKey is IMECUCANUVGFRR-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28F2N2O4/c1-17(14-23(30)31)6-5-13-32-22-8-4-3-7-20(22)16-29-18(2)15-28-24(29)19-9-11-21(12-10-19)33-25(26)27/h3-4,7-12,15,17,25H,5-6,13-14,16H2,1-2H3,(H,30,31)/t17-/m1/s1.
What are the key properties of (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
(3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid has a molecular weight of 458.51 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is sourced from PubChem (CID 126752347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).