[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate

C28H22F3NO3S — CID 54050072

IUPAC[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1cc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C28H22F3NO3S/c1-17(2)26(25-15-19-13-20(28(29,30)31)11-12-24(19)36-25)27(33)35-23(16-32)18-7-6-10-22(14-18)34-21-8-4-3-5-9-21/h3-15,17,23,26H,1-2H3
InChIKeyLSGDIMJSPKGZLA-UHFFFAOYSA-N
MW509.55 g/mol
LogP8.26
Rot. Bonds7

About [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate

[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate (PubChem CID 54050072) has the molecular formula C28H22F3NO3S and a molecular weight of 509.55 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate
PubChem CID54050072
Molecular FormulaC28H22F3NO3S
Molecular Weight509.55 g/mol
Exact Mass509.13
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1cc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C28H22F3NO3S/c1-17(2)26(25-15-19-13-20(28(29,30)31)11-12-24(19)36-25)27(33)35-23(16-32)18-7-6-10-22(14-18)34-21-8-4-3-5-9-21/h3-15,17,23,26H,1-2H3
InChIKeyLSGDIMJSPKGZLA-UHFFFAOYSA-N
XLogP8.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate (CID 54050072) is [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate is CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1cc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate?
The InChIKey is LSGDIMJSPKGZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO3S/c1-17(2)26(25-15-19-13-20(28(29,30)31)11-12-24(19)36-25)27(33)35-23(16-32)18-7-6-10-22(14-18)34-21-8-4-3-5-9-21/h3-15,17,23,26H,1-2H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate?
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate has a molecular weight of 509.55 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate is sourced from PubChem (CID 54050072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).