ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate

C19H20F3IO3S — CID 59355932

IUPACethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(I)c(C)c2)s1
InChIInChI=1S/C19H20F3IO3S/c1-4-25-18(24)16-6-5-15(27-16)14(7-8-19(20,21)22)26-13-9-11(2)17(23)12(3)10-13/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyYBJWUWZEBPCWOG-UHFFFAOYSA-N
MW512.33 g/mol
LogP6.61
Rot. Bonds7

About ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate

ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate (PubChem CID 59355932) has the molecular formula C19H20F3IO3S and a molecular weight of 512.33 g/mol. Its IUPAC name is ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate
PubChem CID59355932
Molecular FormulaC19H20F3IO3S
Molecular Weight512.33 g/mol
Exact Mass512.01
IUPAC Nameethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(I)c(C)c2)s1
InChIInChI=1S/C19H20F3IO3S/c1-4-25-18(24)16-6-5-15(27-16)14(7-8-19(20,21)22)26-13-9-11(2)17(23)12(3)10-13/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyYBJWUWZEBPCWOG-UHFFFAOYSA-N
XLogP6.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.33
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate (CID 59355932) is ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(I)c(C)c2)s1.
What is the InChIKey of ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate?
The InChIKey is YBJWUWZEBPCWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3IO3S/c1-4-25-18(24)16-6-5-15(27-16)14(7-8-19(20,21)22)26-13-9-11(2)17(23)12(3)10-13/h5-6,9-10,14H,4,7-8H2,1-3H3.
What are the key properties of ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate?
ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate has a molecular weight of 512.33 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate is sourced from PubChem (CID 59355932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).