6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid

C26H26N2O4 — CID 86281959

IUPAC6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid
SMILESCn1c(-c2ccc(-c3ccco3)cc2)cnc1-c1ccccc1OCCCCCC(=O)O
InChIInChI=1S/C26H26N2O4/c1-28-22(19-12-14-20(15-13-19)23-10-7-17-31-23)18-27-26(28)21-8-4-5-9-24(21)32-16-6-2-3-11-25(29)30/h4-5,7-10,12-15,17-18H,2-3,6,11,16H2,1H3,(H,29,30)
InChIKeyYHLANRXKPQZAOE-UHFFFAOYSA-N
MW430.50 g/mol
LogP6.04
Rot. Bonds10

About 6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid

6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid (PubChem CID 86281959) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid
PubChem CID86281959
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid
SMILESCn1c(-c2ccc(-c3ccco3)cc2)cnc1-c1ccccc1OCCCCCC(=O)O
InChIInChI=1S/C26H26N2O4/c1-28-22(19-12-14-20(15-13-19)23-10-7-17-31-23)18-27-26(28)21-8-4-5-9-24(21)32-16-6-2-3-11-25(29)30/h4-5,7-10,12-15,17-18H,2-3,6,11,16H2,1H3,(H,29,30)
InChIKeyYHLANRXKPQZAOE-UHFFFAOYSA-N
XLogP6.04
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 56.04
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-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid (CID 86281959) is 6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid is Cn1c(-c2ccc(-c3ccco3)cc2)cnc1-c1ccccc1OCCCCCC(=O)O.
What is the InChIKey of 6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid?
The InChIKey is YHLANRXKPQZAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-28-22(19-12-14-20(15-13-19)23-10-7-17-31-23)18-27-26(28)21-8-4-5-9-24(21)32-16-6-2-3-11-25(29)30/h4-5,7-10,12-15,17-18H,2-3,6,11,16H2,1H3,(H,29,30).
What are the key properties of 6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid?
6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid has a molecular weight of 430.50 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid is sourced from PubChem (CID 86281959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).