ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate

C30H29FO6S2 — CID 58903120

IUPACethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OS(=O)(=O)c4ccsc4)cc3C)c2)cc1F
InChIInChI=1S/C30H29FO6S2/c1-4-35-29(32)11-9-23-8-10-25(17-28(23)31)36-18-22-6-5-7-24(16-22)30-20(2)14-26(15-21(30)3)37-39(33,34)27-12-13-38-19-27/h5-8,10,12-17,19H,4,9,11,18H2,1-3H3
InChIKeyHJLFFAYNBJFHOP-UHFFFAOYSA-N
MW568.69 g/mol
LogP7.01
Rot. Bonds11

About ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate

ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate (PubChem CID 58903120) has the molecular formula C30H29FO6S2 and a molecular weight of 568.69 g/mol. Its IUPAC name is ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
PubChem CID58903120
Molecular FormulaC30H29FO6S2
Molecular Weight568.69 g/mol
Exact Mass568.14
IUPAC Nameethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OS(=O)(=O)c4ccsc4)cc3C)c2)cc1F
InChIInChI=1S/C30H29FO6S2/c1-4-35-29(32)11-9-23-8-10-25(17-28(23)31)36-18-22-6-5-7-24(16-22)30-20(2)14-26(15-21(30)3)37-39(33,34)27-12-13-38-19-27/h5-8,10,12-17,19H,4,9,11,18H2,1-3H3
InChIKeyHJLFFAYNBJFHOP-UHFFFAOYSA-N
XLogP7.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
CID 58903168
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 58903162
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368702
ethyl 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368853
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157425
ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate
CID 59434118
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643
ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate
CID 141274567
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate (CID 58903120) is ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OS(=O)(=O)c4ccsc4)cc3C)c2)cc1F.
What is the InChIKey of ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
The InChIKey is HJLFFAYNBJFHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FO6S2/c1-4-35-29(32)11-9-23-8-10-25(17-28(23)31)36-18-22-6-5-7-24(16-22)30-20(2)14-26(15-21(30)3)37-39(33,34)27-12-13-38-19-27/h5-8,10,12-17,19H,4,9,11,18H2,1-3H3.
What are the key properties of ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate has a molecular weight of 568.69 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate is sourced from PubChem (CID 58903120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).