[2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate

C14H12BrFN2O5 — CID 14370859

IUPAC[2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(N2C(=O)NC(=C(C)C)C2=O)c(F)cc1Br
InChIInChI=1S/C14H12BrFN2O5/c1-6(2)11-12(19)18(13(20)17-11)9-5-10(23-14(21)22-3)7(15)4-8(9)16/h4-5H,1-3H3,(H,17,20)
InChIKeyBJZHZZFMFPUQCN-UHFFFAOYSA-N
MW387.16 g/mol
LogP3.08
Rot. Bonds2

About [2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate

[2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate (PubChem CID 14370859) has the molecular formula C14H12BrFN2O5 and a molecular weight of 387.16 g/mol. Its IUPAC name is [2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate.

Molecular Properties

Compound Name[2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate
PubChem CID14370859
Molecular FormulaC14H12BrFN2O5
Molecular Weight387.16 g/mol
Exact Mass385.99
IUPAC Name[2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(N2C(=O)NC(=C(C)C)C2=O)c(F)cc1Br
InChIInChI=1S/C14H12BrFN2O5/c1-6(2)11-12(19)18(13(20)17-11)9-5-10(23-14(21)22-3)7(15)4-8(9)16/h4-5H,1-3H3,(H,17,20)
InChIKeyBJZHZZFMFPUQCN-UHFFFAOYSA-N
XLogP3.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.16
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

3-(4-Bromo-2-fluoro-5-hydroxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14370827
3-(4-Bromo-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14370842
3-(4-Bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14370843
3-(4-Bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1-prop-2-ynylimidazolidine-2,4-dione
CID 14370857
[2-Bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate
CID 14370863
[2-Bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate
CID 14370874
Methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate
CID 14370877
3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 19103941
3-(4-Bromo-5-ethoxy-2-fluorophenyl)-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 21265533
3-[4-Bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265634
1-Amino-3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21746258
ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate
CID 54537206

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate?
The IUPAC name of [2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate (CID 14370859) is [2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate.
What is the SMILES notation for [2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate?
The canonical SMILES for [2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate is COC(=O)Oc1cc(N2C(=O)NC(=C(C)C)C2=O)c(F)cc1Br.
What is the InChIKey of [2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate?
The InChIKey is BJZHZZFMFPUQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O5/c1-6(2)11-12(19)18(13(20)17-11)9-5-10(23-14(21)22-3)7(15)4-8(9)16/h4-5H,1-3H3,(H,17,20).
What are the key properties of [2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate?
[2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate has a molecular weight of 387.16 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate is sourced from PubChem (CID 14370859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).