3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid

C26H28O5S — CID 153233505

IUPAC3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCSc1ccc2c(C)c(C(=O)/C=C/c3cc(C)c(OCC(C)(C)C(=O)O)c(C)c3)oc2c1
InChIInChI=1S/C26H28O5S/c1-15-11-18(12-16(2)23(15)30-14-26(4,5)25(28)29)7-10-21(27)24-17(3)20-9-8-19(32-6)13-22(20)31-24/h7-13H,14H2,1-6H3,(H,28,29)/b10-7+
InChIKeyWQASZLDKCRXNRT-JXMROGBWSA-N
MW452.57 g/mol
LogP6.47
Rot. Bonds8

About 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid

3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 153233505) has the molecular formula C26H28O5S and a molecular weight of 452.57 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID153233505
Molecular FormulaC26H28O5S
Molecular Weight452.57 g/mol
Exact Mass452.17
IUPAC Name3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCSc1ccc2c(C)c(C(=O)/C=C/c3cc(C)c(OCC(C)(C)C(=O)O)c(C)c3)oc2c1
InChIInChI=1S/C26H28O5S/c1-15-11-18(12-16(2)23(15)30-14-26(4,5)25(28)29)7-10-21(27)24-17(3)20-9-8-19(32-6)13-22(20)31-24/h7-13H,14H2,1-6H3,(H,28,29)/b10-7+
InChIKeyWQASZLDKCRXNRT-JXMROGBWSA-N
XLogP6.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid (CID 153233505) is 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid is CSc1ccc2c(C)c(C(=O)/C=C/c3cc(C)c(OCC(C)(C)C(=O)O)c(C)c3)oc2c1.
What is the InChIKey of 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is WQASZLDKCRXNRT-JXMROGBWSA-N. The full InChI is InChI=1S/C26H28O5S/c1-15-11-18(12-16(2)23(15)30-14-26(4,5)25(28)29)7-10-21(27)24-17(3)20-9-8-19(32-6)13-22(20)31-24/h7-13H,14H2,1-6H3,(H,28,29)/b10-7+.
What are the key properties of 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 452.57 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 153233505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).