[2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate

C15H14BrFN2O5 — CID 14370863

IUPAC[2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(N2C(=O)C(=C(C)C)N(C)C2=O)c(F)cc1Br
InChIInChI=1S/C15H14BrFN2O5/c1-7(2)12-13(20)19(14(21)18(12)3)10-6-11(24-15(22)23-4)8(16)5-9(10)17/h5-6H,1-4H3
InChIKeyBEHYRVNZUKTSNU-UHFFFAOYSA-N
MW401.19 g/mol
LogP3.43
Rot. Bonds2

About [2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate

[2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate (PubChem CID 14370863) has the molecular formula C15H14BrFN2O5 and a molecular weight of 401.19 g/mol. Its IUPAC name is [2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate
PubChem CID14370863
Molecular FormulaC15H14BrFN2O5
Molecular Weight401.19 g/mol
Exact Mass400.01
IUPAC Name[2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(N2C(=O)C(=C(C)C)N(C)C2=O)c(F)cc1Br
InChIInChI=1S/C15H14BrFN2O5/c1-7(2)12-13(20)19(14(21)18(12)3)10-6-11(24-15(22)23-4)8(16)5-9(10)17/h5-6H,1-4H3
InChIKeyBEHYRVNZUKTSNU-UHFFFAOYSA-N
XLogP3.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 53.43
H-Bond Donors ≤ 50
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-5-ethoxy-2-fluorophenyl)-1-methyl-6-trifluoromethyl-2,4(1h,3h)-pyrimidinedione
CID 11080112
2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 13255577
3-(4-Bromo-2-fluoro-5-hydroxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14370828
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-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate
CID 14370859
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-2-fluoro-5-[(propan-2-ylideneamino)oxymethoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20025965
3-(4-Bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265547
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 21265627

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate?
The IUPAC name of [2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate (CID 14370863) is [2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate.
What is the SMILES notation for [2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate?
The canonical SMILES for [2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate is COC(=O)Oc1cc(N2C(=O)C(=C(C)C)N(C)C2=O)c(F)cc1Br.
What is the InChIKey of [2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate?
The InChIKey is BEHYRVNZUKTSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O5/c1-7(2)12-13(20)19(14(21)18(12)3)10-6-11(24-15(22)23-4)8(16)5-9(10)17/h5-6H,1-4H3.
What are the key properties of [2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate?
[2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate has a molecular weight of 401.19 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate is sourced from PubChem (CID 14370863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).