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

C29H25F3O6S — CID 164614033

IUPAC2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(SC(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C29H25F3O6S/c1-16-11-19(12-17(2)26(16)38-28(3,4)27(34)35)15-36-20-7-10-22-23(14-20)37-24(25(22)33)13-18-5-8-21(9-6-18)39-29(30,31)32/h5-14H,15H2,1-4H3,(H,34,35)/b24-13-
InChIKeyHEFTWAROQCHLRU-CFRMEGHHSA-N
MW558.57 g/mol
LogP7.35
Rot. Bonds8

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

2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 164614033) has the molecular formula C29H25F3O6S and a molecular weight of 558.57 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
PubChem CID164614033
Molecular FormulaC29H25F3O6S
Molecular Weight558.57 g/mol
Exact Mass558.13
IUPAC Name2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(SC(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C29H25F3O6S/c1-16-11-19(12-17(2)26(16)38-28(3,4)27(34)35)15-36-20-7-10-22-23(14-20)37-24(25(22)33)13-18-5-8-21(9-6-18)39-29(30,31)32/h5-14H,15H2,1-4H3,(H,34,35)/b24-13-
InChIKeyHEFTWAROQCHLRU-CFRMEGHHSA-N
XLogP7.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

Iralukast
CID 6913104
(Z)-2-((2-(2,4-dimethoxybenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid
CID 1783288
Cgp 45715A
CID 23663990
[4-Benzo[b]thiophen-2-yl-5-methoxy-2-((E)-3-oxo-3-phenyl-propenyl)-phenoxy]-acetic acid
CID 44284944
2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 147877302
2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 149887798
2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid
CID 150133935
2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 150183561
2-[4-[(Z)-(6-butoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 151814363
2-[2,6-dimethyl-4-[(Z)-[6-(2-methylpropoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]phenoxy]-2-methylpropanoic acid
CID 152041399
2-[2,6-dimethyl-4-[(Z)-[6-(3-methylbutoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]phenoxy]-2-methylpropanoic acid
CID 152092212
2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
CID 164623829

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid (CID 164614033) is 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid is Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(SC(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is HEFTWAROQCHLRU-CFRMEGHHSA-N. The full InChI is InChI=1S/C29H25F3O6S/c1-16-11-19(12-17(2)26(16)38-28(3,4)27(34)35)15-36-20-7-10-22-23(14-20)37-24(25(22)33)13-18-5-8-21(9-6-18)39-29(30,31)32/h5-14H,15H2,1-4H3,(H,34,35)/b24-13-.
What are the key properties of 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 558.57 g/mol, XLogP of 7.35, 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)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 164614033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).