ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate

C27H32F3IN2O4 — CID 68868762

IUPACethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCCC2CN(Cc3ccc(C(F)(F)F)cc3)C(=O)N2C)cc1I
InChIInChI=1S/C27H32F3IN2O4/c1-5-36-24(34)26(2,3)37-23-14-11-18(15-22(23)31)7-6-8-21-17-33(25(35)32(21)4)16-19-9-12-20(13-10-19)27(28,29)30/h9-15,21H,5-8,16-17H2,1-4H3
InChIKeyZIRPFRQAABRLEC-UHFFFAOYSA-N
MW632.46 g/mol
LogP6.29
Rot. Bonds10

About ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate

ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate (PubChem CID 68868762) has the molecular formula C27H32F3IN2O4 and a molecular weight of 632.46 g/mol. Its IUPAC name is ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate
PubChem CID68868762
Molecular FormulaC27H32F3IN2O4
Molecular Weight632.46 g/mol
Exact Mass632.14
IUPAC Nameethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCCC2CN(Cc3ccc(C(F)(F)F)cc3)C(=O)N2C)cc1I
InChIInChI=1S/C27H32F3IN2O4/c1-5-36-24(34)26(2,3)37-23-14-11-18(15-22(23)31)7-6-8-21-17-33(25(35)32(21)4)16-19-9-12-20(13-10-19)27(28,29)30/h9-15,21H,5-8,16-17H2,1-4H3
InChIKeyZIRPFRQAABRLEC-UHFFFAOYSA-N
XLogP6.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.46
LogP ≤ 56.29
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 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate (CID 68868762) is ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(CCCC2CN(Cc3ccc(C(F)(F)F)cc3)C(=O)N2C)cc1I.
What is the InChIKey of ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate?
The InChIKey is ZIRPFRQAABRLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3IN2O4/c1-5-36-24(34)26(2,3)37-23-14-11-18(15-22(23)31)7-6-8-21-17-33(25(35)32(21)4)16-19-9-12-20(13-10-19)27(28,29)30/h9-15,21H,5-8,16-17H2,1-4H3.
What are the key properties of ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate?
ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate has a molecular weight of 632.46 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-iodo-4-[3-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 68868762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).