2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C25H28O6 — CID 151814363

IUPAC2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIInChI=1S/C25H28O6/c1-6-7-10-29-18-8-9-19-20(14-18)30-21(22(19)26)13-17-11-15(2)23(16(3)12-17)31-25(4,5)24(27)28/h8-9,11-14H,6-7,10H2,1-5H3,(H,27,28)/b21-13-
InChIKeySBHBYDQTIOOFNY-BKUYFWCQSA-N
MW424.49 g/mol
LogP5.34
Rot. Bonds8

About 2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 151814363) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID151814363
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIInChI=1S/C25H28O6/c1-6-7-10-29-18-8-9-19-20(14-18)30-21(22(19)26)13-17-11-15(2)23(16(3)12-17)31-25(4,5)24(27)28/h8-9,11-14H,6-7,10H2,1-5H3,(H,27,28)/b21-13-
InChIKeySBHBYDQTIOOFNY-BKUYFWCQSA-N
XLogP5.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 151814363) is 2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CCCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O.
What is the InChIKey of 2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is SBHBYDQTIOOFNY-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H28O6/c1-6-7-10-29-18-8-9-19-20(14-18)30-21(22(19)26)13-17-11-15(2)23(16(3)12-17)31-25(4,5)24(27)28/h8-9,11-14H,6-7,10H2,1-5H3,(H,27,28)/b21-13-.
What are the key properties of 2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 424.49 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 151814363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).