3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate

C46H32F4O4S2 — CID 67186932

IUPAC3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3sc(C(F)c4ccccc4F)cc23)c1.O=C(O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1
InChIInChI=1S/C24H18F2O2S.C22H14F2O2S/c1-2-28-24(27)16-8-5-7-15(13-16)17-10-6-12-21-19(17)14-22(29-21)23(26)18-9-3-4-11-20(18)25;23-19-8-7-13(10-20(19)24)9-16-12-18-17(5-2-6-21(18)27-16)14-3-1-4-15(11-14)22(25)26/h3-14,23H,2H2,1H3;1-8,10-12H,9H2,(H,25,26)
InChIKeyOQAKMRNCOANPLQ-UHFFFAOYSA-N
MW788.88 g/mol
LogP13.08
Rot. Bonds9

About 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate

3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate (PubChem CID 67186932) has the molecular formula C46H32F4O4S2 and a molecular weight of 788.88 g/mol. Its IUPAC name is 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate.

Molecular Properties

Compound Name3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate
PubChem CID67186932
Molecular FormulaC46H32F4O4S2
Molecular Weight788.88 g/mol
Exact Mass788.17
IUPAC Name3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3sc(C(F)c4ccccc4F)cc23)c1.O=C(O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1
InChIInChI=1S/C24H18F2O2S.C22H14F2O2S/c1-2-28-24(27)16-8-5-7-15(13-16)17-10-6-12-21-19(17)14-22(29-21)23(26)18-9-3-4-11-20(18)25;23-19-8-7-13(10-20(19)24)9-16-12-18-17(5-2-6-21(18)27-16)14-3-1-4-15(11-14)22(25)26/h3-14,23H,2H2,1H3;1-8,10-12H,9H2,(H,25,26)
InChIKeyOQAKMRNCOANPLQ-UHFFFAOYSA-N
XLogP13.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 513.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate with MolForge

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Related Compounds

ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
CID 87302058
N-(2-amino-2-oxoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzamide;3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid
CID 67186326
2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide
CID 70238205
3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid
CID 67186083
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane
CID 87301781
ethyl 3-(2-methylphenyl)benzoate
CID 161279352
ethyl 3-(2-bromophenyl)benzoate
CID 58730981
ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate
CID 67185788
ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate
CID 142890256
ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid
CID 158371188
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate?
The IUPAC name of 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate (CID 67186932) is 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate.
What is the SMILES notation for 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate?
The canonical SMILES for 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3sc(C(F)c4ccccc4F)cc23)c1.O=C(O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1.
What is the InChIKey of 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate?
The InChIKey is OQAKMRNCOANPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2O2S.C22H14F2O2S/c1-2-28-24(27)16-8-5-7-15(13-16)17-10-6-12-21-19(17)14-22(29-21)23(26)18-9-3-4-11-20(18)25;23-19-8-7-13(10-20(19)24)9-16-12-18-17(5-2-6-21(18)27-16)14-3-1-4-15(11-14)22(25)26/h3-14,23H,2H2,1H3;1-8,10-12H,9H2,(H,25,26).
What are the key properties of 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate?
3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate has a molecular weight of 788.88 g/mol, XLogP of 13.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate is sourced from PubChem (CID 67186932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).