5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid

C21H20O4 — CID 785722

IUPAC5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid
SMILESCC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C21H20O4/c1-21(2,15-6-4-3-5-7-15)16-8-10-17(11-9-16)24-14-18-12-13-19(25-18)20(22)23/h3-13H,14H2,1-2H3,(H,22,23)
InChIKeyGVVLHKRUHHNBIB-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.88
Rot. Bonds6

About 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid

5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 785722) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid
PubChem CID785722
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid
SMILESCC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C21H20O4/c1-21(2,15-6-4-3-5-7-15)16-8-10-17(11-9-16)24-14-18-12-13-19(25-18)20(22)23/h3-13H,14H2,1-2H3,(H,22,23)
InChIKeyGVVLHKRUHHNBIB-UHFFFAOYSA-N
XLogP4.88
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid (CID 785722) is 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid is CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is GVVLHKRUHHNBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-21(2,15-6-4-3-5-7-15)16-8-10-17(11-9-16)24-14-18-12-13-19(25-18)20(22)23/h3-13H,14H2,1-2H3,(H,22,23).
What are the key properties of 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid?
5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 785722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).