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

C25H28F2N2O3 — CID 126752372

IUPAC6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(C(F)F)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O
InChIInChI=1S/C25H28F2N2O3/c1-17(14-23(30)31)6-5-13-32-22-8-4-3-7-21(22)16-29-18(2)15-28-25(29)20-11-9-19(10-12-20)24(26)27/h3-4,7-12,15,17,24H,5-6,13-14,16H2,1-2H3,(H,30,31)
InChIKeyGZOBAVBBIIMOMF-UHFFFAOYSA-N
MW442.51 g/mol
LogP6.11
Rot. Bonds11

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

6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (PubChem CID 126752372) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
PubChem CID126752372
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(C(F)F)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O
InChIInChI=1S/C25H28F2N2O3/c1-17(14-23(30)31)6-5-13-32-22-8-4-3-7-21(22)16-29-18(2)15-28-25(29)20-11-9-19(10-12-20)24(26)27/h3-4,7-12,15,17,24H,5-6,13-14,16H2,1-2H3,(H,30,31)
InChIKeyGZOBAVBBIIMOMF-UHFFFAOYSA-N
XLogP6.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The IUPAC name of 6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (CID 126752372) is 6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.
What is the SMILES notation for 6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The canonical SMILES for 6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is Cc1cnc(-c2ccc(C(F)F)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O.
What is the InChIKey of 6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The InChIKey is GZOBAVBBIIMOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-17(14-23(30)31)6-5-13-32-22-8-4-3-7-21(22)16-29-18(2)15-28-25(29)20-11-9-19(10-12-20)24(26)27/h3-4,7-12,15,17,24H,5-6,13-14,16H2,1-2H3,(H,30,31).
What are the key properties of 6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid has a molecular weight of 442.51 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-[4-(difluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is sourced from PubChem (CID 126752372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).