6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid

C29H32N2O4 — CID 121269682

IUPAC6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
SMILESCc1cn(Cc2ccccc2OCCCCC(C)(C)C(=O)O)c(-c2ccc(-c3ccco3)cc2)n1
InChIInChI=1S/C29H32N2O4/c1-21-19-31(27(30-21)23-14-12-22(13-15-23)25-11-8-18-35-25)20-24-9-4-5-10-26(24)34-17-7-6-16-29(2,3)28(32)33/h4-5,8-15,18-19H,6-7,16-17,20H2,1-3H3,(H,32,33)
InChIKeyMMZMVLGLMVHRRE-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.83
Rot. Bonds11

About 6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid

6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid (PubChem CID 121269682) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
PubChem CID121269682
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
SMILESCc1cn(Cc2ccccc2OCCCCC(C)(C)C(=O)O)c(-c2ccc(-c3ccco3)cc2)n1
InChIInChI=1S/C29H32N2O4/c1-21-19-31(27(30-21)23-14-12-22(13-15-23)25-11-8-18-35-25)20-24-9-4-5-10-26(24)34-17-7-6-16-29(2,3)28(32)33/h4-5,8-15,18-19H,6-7,16-17,20H2,1-3H3,(H,32,33)
InChIKeyMMZMVLGLMVHRRE-UHFFFAOYSA-N
XLogP6.83
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid (CID 121269682) is 6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid is Cc1cn(Cc2ccccc2OCCCCC(C)(C)C(=O)O)c(-c2ccc(-c3ccco3)cc2)n1.
What is the InChIKey of 6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
The InChIKey is MMZMVLGLMVHRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-21-19-31(27(30-21)23-14-12-22(13-15-23)25-11-8-18-35-25)20-24-9-4-5-10-26(24)34-17-7-6-16-29(2,3)28(32)33/h4-5,8-15,18-19H,6-7,16-17,20H2,1-3H3,(H,32,33).
What are the key properties of 6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid has a molecular weight of 472.59 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-[4-(furan-2-yl)phenyl]-4-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 121269682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).