ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate

C14H11F3N2O5 — CID 134112876

IUPACethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H11F3N2O5/c1-2-24-10(20)7-18-11(21)12(22)19(13(18)23)9-5-3-4-8(6-9)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyJOIHJEVJWZBKDH-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.56
Rot. Bonds4

About ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate

ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate (PubChem CID 134112876) has the molecular formula C14H11F3N2O5 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate
PubChem CID134112876
Molecular FormulaC14H11F3N2O5
Molecular Weight344.25 g/mol
Exact Mass344.06
IUPAC Nameethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H11F3N2O5/c1-2-24-10(20)7-18-11(21)12(22)19(13(18)23)9-5-3-4-8(6-9)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyJOIHJEVJWZBKDH-UHFFFAOYSA-N
XLogP1.56
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aS,6aS)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1489839
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
ethyl 2-[8-(4-fluorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
CID 43847818
ethyl 2-[(8S)-8-(4-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
CID 16635383
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 2-[8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
CID 43847823
2,8-dimethyl-5,11-bis[3-(trifluoromethyl)phenyl]-5,11-diaza-2,8-diarsatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 102195126
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
3-methyl-5-methylidene-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 10400913
ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 4225085
ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate
CID 67313964

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate (CID 134112876) is ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate is CCOC(=O)CN1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate?
The InChIKey is JOIHJEVJWZBKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O5/c1-2-24-10(20)7-18-11(21)12(22)19(13(18)23)9-5-3-4-8(6-9)14(15,16)17/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate?
ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate has a molecular weight of 344.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate is sourced from PubChem (CID 134112876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).