ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate

C24H23F3O4S — CID 66884022

IUPACethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C(=O)CCc2sc3cc(C(F)(F)F)ccc3c2C)cc1
InChIInChI=1S/C24H23F3O4S/c1-4-30-23(29)15(3)31-18-8-5-16(6-9-18)20(28)11-12-21-14(2)19-10-7-17(24(25,26)27)13-22(19)32-21/h5-10,13,15H,4,11-12H2,1-3H3
InChIKeyVPUKMNBCQNTQAG-UHFFFAOYSA-N
MW464.51 g/mol
LogP6.37
Rot. Bonds8

About ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate

ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate (PubChem CID 66884022) has the molecular formula C24H23F3O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate
PubChem CID66884022
Molecular FormulaC24H23F3O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Nameethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C(=O)CCc2sc3cc(C(F)(F)F)ccc3c2C)cc1
InChIInChI=1S/C24H23F3O4S/c1-4-30-23(29)15(3)31-18-8-5-16(6-9-18)20(28)11-12-21-14(2)19-10-7-17(24(25,26)27)13-22(19)32-21/h5-10,13,15H,4,11-12H2,1-3H3
InChIKeyVPUKMNBCQNTQAG-UHFFFAOYSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate (CID 66884022) is ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(C(=O)CCc2sc3cc(C(F)(F)F)ccc3c2C)cc1.
What is the InChIKey of ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate?
The InChIKey is VPUKMNBCQNTQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O4S/c1-4-30-23(29)15(3)31-18-8-5-16(6-9-18)20(28)11-12-21-14(2)19-10-7-17(24(25,26)27)13-22(19)32-21/h5-10,13,15H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate?
ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate has a molecular weight of 464.51 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate is sourced from PubChem (CID 66884022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).