(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione

C22H23BrN2O3 — CID 126241458

IUPAC(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br
InChIInChI=1S/C22H23BrN2O3/c1-4-15(3)28-20-9-8-16(11-18(20)23)12-19-21(26)25(22(27)24-19)13-17-7-5-6-14(2)10-17/h5-12,15H,4,13H2,1-3H3,(H,24,27)/b19-12+/t15-/m0/s1
InChIKeyOMHSVJPLXNTIRH-UZUMKDMXSA-N
MW443.34 g/mol
LogP5.03
Rot. Bonds6

About (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126241458) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID126241458
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br
InChIInChI=1S/C22H23BrN2O3/c1-4-15(3)28-20-9-8-16(11-18(20)23)12-19-21(26)25(22(27)24-19)13-17-7-5-6-14(2)10-17/h5-12,15H,4,13H2,1-3H3,(H,24,27)/b19-12+/t15-/m0/s1
InChIKeyOMHSVJPLXNTIRH-UZUMKDMXSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126254246
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126250665
(5E)-5-[(3-bromo-4-butan-2-yloxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 6068274
(5Z)-3-benzyl-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]imidazolidine-2,4-dione
CID 126021869
3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126256539
(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126131782
5-[(4-hydroxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 848307
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126252291
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126227610
2-[(4E)-4-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126247863
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126226670
(5E)-5-[[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126237348

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126241458) is (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is OMHSVJPLXNTIRH-UZUMKDMXSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-4-15(3)28-20-9-8-16(11-18(20)23)12-19-21(26)25(22(27)24-19)13-17-7-5-6-14(2)10-17/h5-12,15H,4,13H2,1-3H3,(H,24,27)/b19-12+/t15-/m0/s1.
What are the key properties of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 443.34 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126241458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).