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

C27H28N2O4 — CID 86282090

IUPAC6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid
SMILESCc1cn(Cc2ccc(-c3ccco3)cc2)c(-c2ccccc2OCCCCCC(=O)O)n1
InChIInChI=1S/C27H28N2O4/c1-20-18-29(19-21-12-14-22(15-13-21)24-10-7-17-32-24)27(28-20)23-8-4-5-9-25(23)33-16-6-2-3-11-26(30)31/h4-5,7-10,12-15,17-18H,2-3,6,11,16,19H2,1H3,(H,30,31)
InChIKeyVCNUMMOZCBUPJM-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.19
Rot. Bonds11

About 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]-4-methylimidazol-2-yl]phenoxy]hexanoic acid (PubChem CID 86282090) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid
PubChem CID86282090
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid
SMILESCc1cn(Cc2ccc(-c3ccco3)cc2)c(-c2ccccc2OCCCCCC(=O)O)n1
InChIInChI=1S/C27H28N2O4/c1-20-18-29(19-21-12-14-22(15-13-21)24-10-7-17-32-24)27(28-20)23-8-4-5-9-25(23)33-16-6-2-3-11-26(30)31/h4-5,7-10,12-15,17-18H,2-3,6,11,16,19H2,1H3,(H,30,31)
InChIKeyVCNUMMOZCBUPJM-UHFFFAOYSA-N
XLogP6.19
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.19
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-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid (CID 86282090) is 6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid is Cc1cn(Cc2ccc(-c3ccco3)cc2)c(-c2ccccc2OCCCCCC(=O)O)n1.
What is the InChIKey of 6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid?
The InChIKey is VCNUMMOZCBUPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-20-18-29(19-21-12-14-22(15-13-21)24-10-7-17-32-24)27(28-20)23-8-4-5-9-25(23)33-16-6-2-3-11-26(30)31/h4-5,7-10,12-15,17-18H,2-3,6,11,16,19H2,1H3,(H,30,31).
What are the key properties of 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]-4-methylimidazol-2-yl]phenoxy]hexanoic acid has a molecular weight of 444.53 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[[4-(furan-2-yl)phenyl]methyl]-4-methylimidazol-2-yl]phenoxy]hexanoic acid is sourced from PubChem (CID 86282090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).