2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid

C29H28O6S — CID 164619086

IUPAC2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIInChI=1S/C29H28O6S/c1-17-12-20(13-18(2)27(17)35-29(3,4)28(31)32)16-33-21-8-11-23-24(15-21)34-25(26(23)30)14-19-6-9-22(36-5)10-7-19/h6-15H,16H2,1-5H3,(H,31,32)/b25-14-
InChIKeyDZNFOERODIESGK-QFEZKATASA-N
MW504.60 g/mol
LogP6.46
Rot. Bonds8

About 2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 164619086) has the molecular formula C29H28O6S and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
PubChem CID164619086
Molecular FormulaC29H28O6S
Molecular Weight504.60 g/mol
Exact Mass504.16
IUPAC Name2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIInChI=1S/C29H28O6S/c1-17-12-20(13-18(2)27(17)35-29(3,4)28(31)32)16-33-21-8-11-23-24(15-21)34-25(26(23)30)14-19-6-9-22(36-5)10-7-19/h6-15H,16H2,1-5H3,(H,31,32)/b25-14-
InChIKeyDZNFOERODIESGK-QFEZKATASA-N
XLogP6.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid (CID 164619086) is 2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is DZNFOERODIESGK-QFEZKATASA-N. The full InChI is InChI=1S/C29H28O6S/c1-17-12-20(13-18(2)27(17)35-29(3,4)28(31)32)16-33-21-8-11-23-24(15-21)34-25(26(23)30)14-19-6-9-22(36-5)10-7-19/h6-15H,16H2,1-5H3,(H,31,32)/b25-14-.
What are the key properties of 2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 504.60 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 164619086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).