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

C21H26O4 — CID 10382765

IUPAC5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid
SMILESCC(C)(c1ccc(OCc2ccc(C(=O)O)o2)cc1)C1CCCCC1
InChIInChI=1S/C21H26O4/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/h8-13,15H,3-7,14H2,1-2H3,(H,22,23)
InChIKeyTYQNHDXAVVQHDI-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.41
Rot. Bonds6

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

5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 10382765) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid
PubChem CID10382765
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid
SMILESCC(C)(c1ccc(OCc2ccc(C(=O)O)o2)cc1)C1CCCCC1
InChIInChI=1S/C21H26O4/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/h8-13,15H,3-7,14H2,1-2H3,(H,22,23)
InChIKeyTYQNHDXAVVQHDI-UHFFFAOYSA-N
XLogP5.41
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(cyclohexylcarbamoyl)phenoxy]methyl]furan-2-carboxylic acid
CID 22683768
5-[(4-tert-butylphenoxy)methyl]-N-cyclohexylfuran-2-carboxamide
CID 998142
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
5-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 74237158
N-cyclopropyl-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455418
5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 43806772
N-cyclohexyl-5-(phenoxymethyl)furan-2-carboxamide
CID 24980847
5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
CID 20993310
5-[[4-[(4-methylphenyl)carbamoyl]phenoxy]methyl]furan-2-carboxylic acid
CID 22684918
5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid
CID 725859
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide
CID 91948491
5-[(4-bromophenoxy)methyl]-N-cyclohexyl-N-methylfuran-2-carboxamide
CID 55772175

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid (CID 10382765) is 5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid is CC(C)(c1ccc(OCc2ccc(C(=O)O)o2)cc1)C1CCCCC1.
What is the InChIKey of 5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is TYQNHDXAVVQHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/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/h8-13,15H,3-7,14H2,1-2H3,(H,22,23).
What are the key properties of 5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid?
5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 10382765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).