5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid

C26H30O5 — CID 89360659

IUPAC5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid
SMILESC=C(C)C(O)COc1ccc(C(CC)(CC)c2ccc3oc(C(=O)O)cc3c2)cc1C
InChIInChI=1S/C26H30O5/c1-6-26(7-2,20-9-11-23-18(13-20)14-24(31-23)25(28)29)19-8-10-22(17(5)12-19)30-15-21(27)16(3)4/h8-14,21,27H,3,6-7,15H2,1-2,4-5H3,(H,28,29)
InChIKeyULEOCCMOXOSDQJ-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.86
Rot. Bonds9

About 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid

5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 89360659) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid
PubChem CID89360659
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid
SMILESC=C(C)C(O)COc1ccc(C(CC)(CC)c2ccc3oc(C(=O)O)cc3c2)cc1C
InChIInChI=1S/C26H30O5/c1-6-26(7-2,20-9-11-23-18(13-20)14-24(31-23)25(28)29)19-8-10-22(17(5)12-19)30-15-21(27)16(3)4/h8-14,21,27H,3,6-7,15H2,1-2,4-5H3,(H,28,29)
InChIKeyULEOCCMOXOSDQJ-UHFFFAOYSA-N
XLogP5.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid (CID 89360659) is 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid is C=C(C)C(O)COc1ccc(C(CC)(CC)c2ccc3oc(C(=O)O)cc3c2)cc1C.
What is the InChIKey of 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid?
The InChIKey is ULEOCCMOXOSDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-6-26(7-2,20-9-11-23-18(13-20)14-24(31-23)25(28)29)19-8-10-22(17(5)12-19)30-15-21(27)16(3)4/h8-14,21,27H,3,6-7,15H2,1-2,4-5H3,(H,28,29).
What are the key properties of 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid?
5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 422.52 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 89360659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).