3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione

C57H54Br2N6O9 — CID 158425535

IUPAC3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N1Br.CC1(C)NC(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O.CC1(C)NC(=O)NC1=O.O=C(c1ccccc1)c1ccc(CBr)cc1
InChIInChI=1S/C19H17BrN2O3.C19H18N2O3.C14H11BrO.C5H8N2O2/c1-19(2)17(24)21(18(25)22(19)20)12-13-8-10-15(11-9-13)16(23)14-6-4-3-5-7-14;1-19(2)17(23)21(18(24)20-19)12-13-8-10-15(11-9-13)16(22)14-6-4-3-5-7-14;15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12;1-5(2)3(8)6-4(9)7-5/h3-11H,12H2,1-2H3;3-11H,12H2,1-2H3,(H,20,24);1-9H,10H2;1-2H3,(H2,6,7,8,9)
InChIKeyHAZRRALJXHEZEQ-UHFFFAOYSA-N
MW1126.90 g/mol
LogP9.94
Rot. Bonds11

About 3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione

3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione (PubChem CID 158425535) has the molecular formula C57H54Br2N6O9 and a molecular weight of 1126.90 g/mol. Its IUPAC name is 3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione
PubChem CID158425535
Molecular FormulaC57H54Br2N6O9
Molecular Weight1126.90 g/mol
Exact Mass1124.23
IUPAC Name3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N1Br.CC1(C)NC(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O.CC1(C)NC(=O)NC1=O.O=C(c1ccccc1)c1ccc(CBr)cc1
InChIInChI=1S/C19H17BrN2O3.C19H18N2O3.C14H11BrO.C5H8N2O2/c1-19(2)17(24)21(18(25)22(19)20)12-13-8-10-15(11-9-13)16(23)14-6-4-3-5-7-14;1-19(2)17(23)21(18(24)20-19)12-13-8-10-15(11-9-13)16(22)14-6-4-3-5-7-14;15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12;1-5(2)3(8)6-4(9)7-5/h3-11H,12H2,1-2H3;3-11H,12H2,1-2H3,(H,20,24);1-9H,10H2;1-2H3,(H2,6,7,8,9)
InChIKeyHAZRRALJXHEZEQ-UHFFFAOYSA-N
XLogP9.94
TPSA199.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.90
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione (CID 158425535) is 3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione is CC1(C)C(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N1Br.CC1(C)NC(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O.CC1(C)NC(=O)NC1=O.O=C(c1ccccc1)c1ccc(CBr)cc1.
What is the InChIKey of 3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is HAZRRALJXHEZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3.C19H18N2O3.C14H11BrO.C5H8N2O2/c1-19(2)17(24)21(18(25)22(19)20)12-13-8-10-15(11-9-13)16(23)14-6-4-3-5-7-14;1-19(2)17(23)21(18(24)20-19)12-13-8-10-15(11-9-13)16(22)14-6-4-3-5-7-14;15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12;1-5(2)3(8)6-4(9)7-5/h3-11H,12H2,1-2H3;3-11H,12H2,1-2H3,(H,20,24);1-9H,10H2;1-2H3,(H2,6,7,8,9).
What are the key properties of 3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione?
3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 1126.90 g/mol, XLogP of 9.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzoylphenyl)methyl]-1-bromo-5,5-dimethylimidazolidine-2,4-dione;3-[(4-benzoylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;[4-(bromomethyl)phenyl]-phenylmethanone;5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 158425535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).