5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid

C28H34O5 — CID 11328417

IUPAC5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C28H34O5/c1-8-28(9-2,20-11-13-23-21(15-20)18(4)25(33-23)26(30)31)19-10-12-22(17(3)14-19)32-16-24(29)27(5,6)7/h10-15H,8-9,16H2,1-7H3,(H,30,31)
InChIKeyLAAZRIIIKNVQPT-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.85
Rot. Bonds8

About 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid

5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 11328417) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID11328417
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C28H34O5/c1-8-28(9-2,20-11-13-23-21(15-20)18(4)25(33-23)26(30)31)19-10-12-22(17(3)14-19)32-16-24(29)27(5,6)7/h10-15H,8-9,16H2,1-7H3,(H,30,31)
InChIKeyLAAZRIIIKNVQPT-UHFFFAOYSA-N
XLogP6.85
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 11328417) is 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc2oc(C(=O)O)c(C)c2c1.
What is the InChIKey of 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is LAAZRIIIKNVQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c1-8-28(9-2,20-11-13-23-21(15-20)18(4)25(33-23)26(30)31)19-10-12-22(17(3)14-19)32-16-24(29)27(5,6)7/h10-15H,8-9,16H2,1-7H3,(H,30,31).
What are the key properties of 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 450.58 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 11328417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).