methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate

C22H27F3INO4S — CID 87419539

IUPACmethyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate
SMILESC=C(C)/C=C(\C=C(\C)CI)OC(CCC(F)(F)F)c1ccc(C(=O)NCCC(=O)OC)s1
InChIInChI=1S/C22H27F3INO4S/c1-14(2)11-16(12-15(3)13-26)31-17(7-9-22(23,24)25)18-5-6-19(32-18)21(29)27-10-8-20(28)30-4/h5-6,11-12,17H,1,7-10,13H2,2-4H3,(H,27,29)/b15-12-,16-11+
InChIKeyZECLKDNLHISLPL-QKMJZAKKSA-N
MW585.43 g/mol
LogP6.28
Rot. Bonds12

About methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate

methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 87419539) has the molecular formula C22H27F3INO4S and a molecular weight of 585.43 g/mol. Its IUPAC name is methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate
PubChem CID87419539
Molecular FormulaC22H27F3INO4S
Molecular Weight585.43 g/mol
Exact Mass585.07
IUPAC Namemethyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate
SMILESC=C(C)/C=C(\C=C(\C)CI)OC(CCC(F)(F)F)c1ccc(C(=O)NCCC(=O)OC)s1
InChIInChI=1S/C22H27F3INO4S/c1-14(2)11-16(12-15(3)13-26)31-17(7-9-22(23,24)25)18-5-6-19(32-18)21(29)27-10-8-20(28)30-4/h5-6,11-12,17H,1,7-10,13H2,2-4H3,(H,27,29)/b15-12-,16-11+
InChIKeyZECLKDNLHISLPL-QKMJZAKKSA-N
XLogP6.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.43
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate (CID 87419539) is methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate is C=C(C)/C=C(\C=C(\C)CI)OC(CCC(F)(F)F)c1ccc(C(=O)NCCC(=O)OC)s1.
What is the InChIKey of methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate?
The InChIKey is ZECLKDNLHISLPL-QKMJZAKKSA-N. The full InChI is InChI=1S/C22H27F3INO4S/c1-14(2)11-16(12-15(3)13-26)31-17(7-9-22(23,24)25)18-5-6-19(32-18)21(29)27-10-8-20(28)30-4/h5-6,11-12,17H,1,7-10,13H2,2-4H3,(H,27,29)/b15-12-,16-11+.
What are the key properties of methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate?
methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 585.43 g/mol, XLogP of 6.28, 12 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-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 87419539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).