methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate

C21H25F3INO4S — CID 89138616

IUPACmethyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CCC(F)(F)F)OC2=CC(C)C(I)C(C)=C2)s1
InChIInChI=1S/C21H25F3INO4S/c1-12-10-14(11-13(2)19(12)25)30-15(6-8-21(22,23)24)16-4-5-17(31-16)20(28)26-9-7-18(27)29-3/h4-5,10-12,15,19H,6-9H2,1-3H3,(H,26,28)
InChIKeyJLTYDGPFDVEJSJ-UHFFFAOYSA-N
MW571.40 g/mol
LogP5.72
Rot. Bonds9

About methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate

methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 89138616) has the molecular formula C21H25F3INO4S and a molecular weight of 571.40 g/mol. Its IUPAC name is methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate
PubChem CID89138616
Molecular FormulaC21H25F3INO4S
Molecular Weight571.40 g/mol
Exact Mass571.05
IUPAC Namemethyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CCC(F)(F)F)OC2=CC(C)C(I)C(C)=C2)s1
InChIInChI=1S/C21H25F3INO4S/c1-12-10-14(11-13(2)19(12)25)30-15(6-8-21(22,23)24)16-4-5-17(31-16)20(28)26-9-7-18(27)29-3/h4-5,10-12,15,19H,6-9H2,1-3H3,(H,26,28)
InChIKeyJLTYDGPFDVEJSJ-UHFFFAOYSA-N
XLogP5.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.40
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate (CID 89138616) is methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(CCC(F)(F)F)OC2=CC(C)C(I)C(C)=C2)s1.
What is the InChIKey of methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate?
The InChIKey is JLTYDGPFDVEJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3INO4S/c1-12-10-14(11-13(2)19(12)25)30-15(6-8-21(22,23)24)16-4-5-17(31-16)20(28)26-9-7-18(27)29-3/h4-5,10-12,15,19H,6-9H2,1-3H3,(H,26,28).
What are the key properties of methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate?
methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 571.40 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 89138616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).