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

C24H24O5S — CID 146562692

IUPAC2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1cccc2oc(C(=O)C=Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)cc12
InChIInChI=1S/C24H24O5S/c1-14-11-16(12-15(2)22(14)29-24(3,4)23(26)27)9-10-18(25)20-13-17-19(28-20)7-6-8-21(17)30-5/h6-13H,1-5H3,(H,26,27)
InChIKeyHZOLJRXGXLJNCO-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.91
Rot. Bonds7

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

2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146562692) has the molecular formula C24H24O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
PubChem CID146562692
Molecular FormulaC24H24O5S
Molecular Weight424.52 g/mol
Exact Mass424.13
IUPAC Name2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1cccc2oc(C(=O)C=Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)cc12
InChIInChI=1S/C24H24O5S/c1-14-11-16(12-15(2)22(14)29-24(3,4)23(26)27)9-10-18(25)20-13-17-19(28-20)7-6-8-21(17)30-5/h6-13H,1-5H3,(H,26,27)
InChIKeyHZOLJRXGXLJNCO-UHFFFAOYSA-N
XLogP5.91
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.91
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 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (CID 146562692) is 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is CSc1cccc2oc(C(=O)C=Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)cc12.
What is the InChIKey of 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is HZOLJRXGXLJNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5S/c1-14-11-16(12-15(2)22(14)29-24(3,4)23(26)27)9-10-18(25)20-13-17-19(28-20)7-6-8-21(17)30-5/h6-13H,1-5H3,(H,26,27).
What are the key properties of 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 424.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146562692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).