methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate

C25H22F4O4S — CID 126585648

IUPACmethyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate
SMILESC=C(c1c(COc2cccc(CCC(=O)OC)c2)csc1-c1cc(OC)ccc1F)C(F)(F)F
InChIInChI=1S/C25H22F4O4S/c1-15(25(27,28)29)23-17(14-34-24(23)20-12-18(31-2)8-9-21(20)26)13-33-19-6-4-5-16(11-19)7-10-22(30)32-3/h4-6,8-9,11-12,14H,1,7,10,13H2,2-3H3
InChIKeyBBLWZYYBKHWVSG-UHFFFAOYSA-N
MW494.51 g/mol
LogP6.82
Rot. Bonds9

About methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate

methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate (PubChem CID 126585648) has the molecular formula C25H22F4O4S and a molecular weight of 494.51 g/mol. Its IUPAC name is methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate
PubChem CID126585648
Molecular FormulaC25H22F4O4S
Molecular Weight494.51 g/mol
Exact Mass494.12
IUPAC Namemethyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate
SMILESC=C(c1c(COc2cccc(CCC(=O)OC)c2)csc1-c1cc(OC)ccc1F)C(F)(F)F
InChIInChI=1S/C25H22F4O4S/c1-15(25(27,28)29)23-17(14-34-24(23)20-12-18(31-2)8-9-21(20)26)13-33-19-6-4-5-16(11-19)7-10-22(30)32-3/h4-6,8-9,11-12,14H,1,7,10,13H2,2-3H3
InChIKeyBBLWZYYBKHWVSG-UHFFFAOYSA-N
XLogP6.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid
CID 126589648
cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
CID 143789478
2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate
CID 158698688
cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 143789112
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 144996624
3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788660
3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789065
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 144996610
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 126585653
3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788456
methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate
CID 134465797
ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 145259021

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate (CID 126585648) is methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate is C=C(c1c(COc2cccc(CCC(=O)OC)c2)csc1-c1cc(OC)ccc1F)C(F)(F)F.
What is the InChIKey of methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate?
The InChIKey is BBLWZYYBKHWVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4O4S/c1-15(25(27,28)29)23-17(14-34-24(23)20-12-18(31-2)8-9-21(20)26)13-33-19-6-4-5-16(11-19)7-10-22(30)32-3/h4-6,8-9,11-12,14H,1,7,10,13H2,2-3H3.
What are the key properties of methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate?
methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate has a molecular weight of 494.51 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)thiophen-3-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 126585648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).