(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione

C21H21BrN2O3 — CID 126254246

IUPAC(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cccc(CN2C(=O)N/C(=C/c3ccc(OC(C)C)c(Br)c3)C2=O)c1
InChIInChI=1S/C21H21BrN2O3/c1-13(2)27-19-8-7-15(10-17(19)22)11-18-20(25)24(21(26)23-18)12-16-6-4-5-14(3)9-16/h4-11,13H,12H2,1-3H3,(H,23,26)/b18-11+
InChIKeyFUCBLNOHYILIFK-WOJGMQOQSA-N
MW429.31 g/mol
LogP4.64
Rot. Bonds5

About (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126254246) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID126254246
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cccc(CN2C(=O)N/C(=C/c3ccc(OC(C)C)c(Br)c3)C2=O)c1
InChIInChI=1S/C21H21BrN2O3/c1-13(2)27-19-8-7-15(10-17(19)22)11-18-20(25)24(21(26)23-18)12-16-6-4-5-14(3)9-16/h4-11,13H,12H2,1-3H3,(H,23,26)/b18-11+
InChIKeyFUCBLNOHYILIFK-WOJGMQOQSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.64
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-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126241458
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126250665
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
(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236432
5-[(4-hydroxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 848307
(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126248453
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126252291
(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2301053
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126237276
(5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126239153
(5E)-5-[(3-bromo-4-butan-2-yloxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 6068274

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126254246) is (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OC(C)C)c(Br)c3)C2=O)c1.
What is the InChIKey of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is FUCBLNOHYILIFK-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-13(2)27-19-8-7-15(10-17(19)22)11-18-20(25)24(21(26)23-18)12-16-6-4-5-14(3)9-16/h4-11,13H,12H2,1-3H3,(H,23,26)/b18-11+.
What are the key properties of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 429.31 g/mol, XLogP of 4.64, 5 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-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126254246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).