methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate

C27H29F3O2S — CID 66884459

IUPACmethyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate
SMILESC=C(CCc1sc2cc(C(F)(F)F)ccc2c1C(C)C)c1ccc(CCC(=O)OC)c(C)c1
InChIInChI=1S/C27H29F3O2S/c1-16(2)26-22-11-10-21(27(28,29)30)15-24(22)33-23(26)12-6-17(3)20-8-7-19(18(4)14-20)9-13-25(31)32-5/h7-8,10-11,14-16H,3,6,9,12-13H2,1-2,4-5H3
InChIKeyHKCLOJLOLCIJCY-UHFFFAOYSA-N
MW474.59 g/mol
LogP8.10
Rot. Bonds8

About methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate

methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate (PubChem CID 66884459) has the molecular formula C27H29F3O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate
PubChem CID66884459
Molecular FormulaC27H29F3O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Namemethyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate
SMILESC=C(CCc1sc2cc(C(F)(F)F)ccc2c1C(C)C)c1ccc(CCC(=O)OC)c(C)c1
InChIInChI=1S/C27H29F3O2S/c1-16(2)26-22-11-10-21(27(28,29)30)15-24(22)33-23(26)12-6-17(3)20-8-7-19(18(4)14-20)9-13-25(31)32-5/h7-8,10-11,14-16H,3,6,9,12-13H2,1-2,4-5H3
InChIKeyHKCLOJLOLCIJCY-UHFFFAOYSA-N
XLogP8.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate (CID 66884459) is methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate is C=C(CCc1sc2cc(C(F)(F)F)ccc2c1C(C)C)c1ccc(CCC(=O)OC)c(C)c1.
What is the InChIKey of methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate?
The InChIKey is HKCLOJLOLCIJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O2S/c1-16(2)26-22-11-10-21(27(28,29)30)15-24(22)33-23(26)12-6-17(3)20-8-7-19(18(4)14-20)9-13-25(31)32-5/h7-8,10-11,14-16H,3,6,9,12-13H2,1-2,4-5H3.
What are the key properties of methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate?
methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate has a molecular weight of 474.59 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-4-[4-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]but-1-en-2-yl]phenyl]propanoate is sourced from PubChem (CID 66884459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).