tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate

C35H31ClF3N3O4 — CID 22095239

IUPACtert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
SMILESCCC1(Oc2ccc(C)cc2)C(=O)N1c1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)c(Cl)n23)c1
InChIInChI=1S/C35H31ClF3N3O4/c1-6-34(45-24-17-15-20(2)16-18-24)32(44)42(34)23-14-10-13-22(19-23)28-27(21-11-8-7-9-12-21)40-30-25(31(43)46-33(3,4)5)26(35(37,38)39)29(36)41(28)30/h7-19,40H,6H2,1-5H3
InChIKeyCLJRGIOEBNQBFG-UHFFFAOYSA-N
MW650.10 g/mol
LogP9.07
Rot. Bonds7

About tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate

tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate (PubChem CID 22095239) has the molecular formula C35H31ClF3N3O4 and a molecular weight of 650.10 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
PubChem CID22095239
Molecular FormulaC35H31ClF3N3O4
Molecular Weight650.10 g/mol
Exact Mass649.20
IUPAC Nametert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
SMILESCCC1(Oc2ccc(C)cc2)C(=O)N1c1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)c(Cl)n23)c1
InChIInChI=1S/C35H31ClF3N3O4/c1-6-34(45-24-17-15-20(2)16-18-24)32(44)42(34)23-14-10-13-22(19-23)28-27(21-11-8-7-9-12-21)40-30-25(31(43)46-33(3,4)5)26(35(37,38)39)29(36)41(28)30/h7-19,40H,6H2,1-5H3
InChIKeyCLJRGIOEBNQBFG-UHFFFAOYSA-N
XLogP9.07
TPSA75.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.10
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The IUPAC name of tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate (CID 22095239) is tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate is CCC1(Oc2ccc(C)cc2)C(=O)N1c1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)c(Cl)n23)c1.
What is the InChIKey of tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The InChIKey is CLJRGIOEBNQBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF3N3O4/c1-6-34(45-24-17-15-20(2)16-18-24)32(44)42(34)23-14-10-13-22(19-23)28-27(21-11-8-7-9-12-21)40-30-25(31(43)46-33(3,4)5)26(35(37,38)39)29(36)41(28)30/h7-19,40H,6H2,1-5H3.
What are the key properties of tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate has a molecular weight of 650.10 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate is sourced from PubChem (CID 22095239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).