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

C28H30N2O4 — CID 126752353

IUPAC(3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIInChI=1S/C28H30N2O4/c1-20(17-27(31)32)7-5-15-34-26-9-4-3-8-24(26)19-30-21(2)18-29-28(30)23-13-11-22(12-14-23)25-10-6-16-33-25/h3-4,6,8-14,16,18,20H,5,7,15,17,19H2,1-2H3,(H,31,32)/t20-/m1/s1
InChIKeyXOFBESNFVYMKTL-HXUWFJFHSA-N
MW458.56 g/mol
LogP6.44
Rot. Bonds11

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

(3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (PubChem CID 126752353) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
PubChem CID126752353
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIInChI=1S/C28H30N2O4/c1-20(17-27(31)32)7-5-15-34-26-9-4-3-8-24(26)19-30-21(2)18-29-28(30)23-13-11-22(12-14-23)25-10-6-16-33-25/h3-4,6,8-14,16,18,20H,5,7,15,17,19H2,1-2H3,(H,31,32)/t20-/m1/s1
InChIKeyXOFBESNFVYMKTL-HXUWFJFHSA-N
XLogP6.44
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.44
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 (3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The IUPAC name of (3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (CID 126752353) is (3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.
What is the SMILES notation for (3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The canonical SMILES for (3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O.
What is the InChIKey of (3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The InChIKey is XOFBESNFVYMKTL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-20(17-27(31)32)7-5-15-34-26-9-4-3-8-24(26)19-30-21(2)18-29-28(30)23-13-11-22(12-14-23)25-10-6-16-33-25/h3-4,6,8-14,16,18,20H,5,7,15,17,19H2,1-2H3,(H,31,32)/t20-/m1/s1.
What are the key properties of (3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
(3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid has a molecular weight of 458.56 g/mol, XLogP of 6.44, 11 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-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is sourced from PubChem (CID 126752353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).