ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate

C26H28F3NO4S — CID 86652871

IUPACethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(CCc2sc3cc(C(F)(F)F)ccc3c2C(C)C)=NO)cc1C
InChIInChI=1S/C26H28F3NO4S/c1-5-33-24(31)14-34-21-10-6-17(12-16(21)4)20(30-32)9-11-22-25(15(2)3)19-8-7-18(26(27,28)29)13-23(19)35-22/h6-8,10,12-13,15,32H,5,9,11,14H2,1-4H3
InChIKeyNSIJLGYXDBCZOG-UHFFFAOYSA-N
MW507.57 g/mol
LogP7.10
Rot. Bonds9

About ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate

ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate (PubChem CID 86652871) has the molecular formula C26H28F3NO4S and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate
PubChem CID86652871
Molecular FormulaC26H28F3NO4S
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC Nameethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(CCc2sc3cc(C(F)(F)F)ccc3c2C(C)C)=NO)cc1C
InChIInChI=1S/C26H28F3NO4S/c1-5-33-24(31)14-34-21-10-6-17(12-16(21)4)20(30-32)9-11-22-25(15(2)3)19-8-7-18(26(27,28)29)13-23(19)35-22/h6-8,10,12-13,15,32H,5,9,11,14H2,1-4H3
InChIKeyNSIJLGYXDBCZOG-UHFFFAOYSA-N
XLogP7.10
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate (CID 86652871) is ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(C(CCc2sc3cc(C(F)(F)F)ccc3c2C(C)C)=NO)cc1C.
What is the InChIKey of ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate?
The InChIKey is NSIJLGYXDBCZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4S/c1-5-33-24(31)14-34-21-10-6-17(12-16(21)4)20(30-32)9-11-22-25(15(2)3)19-8-7-18(26(27,28)29)13-23(19)35-22/h6-8,10,12-13,15,32H,5,9,11,14H2,1-4H3.
What are the key properties of ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate?
ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate has a molecular weight of 507.57 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 86652871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).