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

C27H29FO6S — CID 58903117

IUPACethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OS(C)(=O)=O)cc3C)c2)cc1F
InChIInChI=1S/C27H29FO6S/c1-5-32-26(29)12-10-21-9-11-23(16-25(21)28)33-17-20-7-6-8-22(15-20)27-18(2)13-24(14-19(27)3)34-35(4,30)31/h6-9,11,13-16H,5,10,12,17H2,1-4H3
InChIKeyIAHGVCVLCPCMIS-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.52
Rot. Bonds10

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

ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate (PubChem CID 58903117) has the molecular formula C27H29FO6S and a molecular weight of 500.59 g/mol. Its IUPAC name is ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
PubChem CID58903117
Molecular FormulaC27H29FO6S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Nameethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OS(C)(=O)=O)cc3C)c2)cc1F
InChIInChI=1S/C27H29FO6S/c1-5-32-26(29)12-10-21-9-11-23(16-25(21)28)33-17-20-7-6-8-22(15-20)27-18(2)13-24(14-19(27)3)34-35(4,30)31/h6-9,11,13-16H,5,10,12,17H2,1-4H3
InChIKeyIAHGVCVLCPCMIS-UHFFFAOYSA-N
XLogP5.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Naproxen Etemesil
CID 25170420
gamma-CO
CID 139596478
3-(4-((2',6'-Dimethylbiphenyl-3-yl)methoxy)-2-fluorophenyl)propanoic Acid
CID 51350138
2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 57339731
Tug-891
CID 57522038
3-[4-[[3-(2,6-Dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 11190525
3-[4-[[3-[4-(1,1-Dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 11203294
3-[4-({4'-[2-(Ethylsulfonyl)ethoxy]-2',6'-dimethylbiphenyl-3-yl}methoxy)-2-fluorophenyl]propanoic acid
CID 11226058
3-[4-[[3-[2,6-Dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 11236925
3-{4-[3-(2-Benzyl-4-ethyl-phenoxy)-butoxy]-2-methyl-phenyl}-propionic acid
CID 11316788
3-[2-Fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 11398822
3-{4-[(2'',6''-Dimethylbiphenyl-3-yl)methoxy]phenyl}propanoic Acid
CID 11674915

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate (CID 58903117) is ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OS(C)(=O)=O)cc3C)c2)cc1F.
What is the InChIKey of ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
The InChIKey is IAHGVCVLCPCMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO6S/c1-5-32-26(29)12-10-21-9-11-23(16-25(21)28)33-17-20-7-6-8-22(15-20)27-18(2)13-24(14-19(27)3)34-35(4,30)31/h6-9,11,13-16H,5,10,12,17H2,1-4H3.
What are the key properties of ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate has a molecular weight of 500.59 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-(2,6-dimethyl-4-methylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate is sourced from PubChem (CID 58903117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).