4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid

C21H22O4 — CID 22284921

IUPAC4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid
SMILESCC(C)(CC(O)(Cc1ccccc1)C(=O)O)c1cccc2ccoc12
InChIInChI=1S/C21H22O4/c1-20(2,17-10-6-9-16-11-12-25-18(16)17)14-21(24,19(22)23)13-15-7-4-3-5-8-15/h3-12,24H,13-14H2,1-2H3,(H,22,23)
InChIKeyROWUPVQBBMJWFD-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.16
Rot. Bonds6

About 4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid

4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid (PubChem CID 22284921) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid
PubChem CID22284921
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid
SMILESCC(C)(CC(O)(Cc1ccccc1)C(=O)O)c1cccc2ccoc12
InChIInChI=1S/C21H22O4/c1-20(2,17-10-6-9-16-11-12-25-18(16)17)14-21(24,19(22)23)13-15-7-4-3-5-8-15/h3-12,24H,13-14H2,1-2H3,(H,22,23)
InChIKeyROWUPVQBBMJWFD-UHFFFAOYSA-N
XLogP4.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid?
The IUPAC name of 4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid (CID 22284921) is 4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid.
What is the SMILES notation for 4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid?
The canonical SMILES for 4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid is CC(C)(CC(O)(Cc1ccccc1)C(=O)O)c1cccc2ccoc12.
What is the InChIKey of 4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid?
The InChIKey is ROWUPVQBBMJWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-20(2,17-10-6-9-16-11-12-25-18(16)17)14-21(24,19(22)23)13-15-7-4-3-5-8-15/h3-12,24H,13-14H2,1-2H3,(H,22,23).
What are the key properties of 4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid?
4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid has a molecular weight of 338.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-7-yl)-2-benzyl-2-hydroxy-4-methylpentanoic acid is sourced from PubChem (CID 22284921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).