ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

C18H18F3NO4 — CID 132534432

IUPACethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C(F)(F)F)cc2)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C18H18F3NO4/c1-5-26-16(25)13-12(14(23)22(15(13)24)17(2,3)4)10-6-8-11(9-7-10)18(19,20)21/h6-9H,5H2,1-4H3
InChIKeyMZEUBEWNTPRVMV-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.19
Rot. Bonds3

About ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (PubChem CID 132534432) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
PubChem CID132534432
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Nameethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C(F)(F)F)cc2)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C18H18F3NO4/c1-5-26-16(25)13-12(14(23)22(15(13)24)17(2,3)4)10-6-8-11(9-7-10)18(19,20)21/h6-9H,5H2,1-4H3
InChIKeyMZEUBEWNTPRVMV-UHFFFAOYSA-N
XLogP3.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

dimethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187379
dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187381
Ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 102251125
diethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187380
Methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534425
Ethyl 1-tert-butyl-4-(4-fluorophenyl)-2,5-dioxopyrrole-3-carboxylate
CID 132534429
Ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate
CID 132534427
Ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate
CID 132534430
Ethyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534431
Ethyl 1-tert-butyl-4-(3-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate
CID 132534434
Ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534436

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (CID 132534432) is ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is CCOC(=O)C1=C(c2ccc(C(F)(F)F)cc2)C(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The InChIKey is MZEUBEWNTPRVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-5-26-16(25)13-12(14(23)22(15(13)24)17(2,3)4)10-6-8-11(9-7-10)18(19,20)21/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 369.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 132534432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).