(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

C22H20BrFN2O4 — CID 126021636

IUPAC(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESC=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC
InChIInChI=1S/C22H20BrFN2O4/c1-3-9-30-20-12-17(23)15(11-19(20)29-4-2)10-18-21(27)26(22(28)25-18)13-14-5-7-16(24)8-6-14/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,25,28)/b18-10+
InChIKeyAARPSLCIVOHUNY-VCHYOVAHSA-N
MW475.31 g/mol
LogP4.64
Rot. Bonds8

About (5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126021636) has the molecular formula C22H20BrFN2O4 and a molecular weight of 475.31 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID126021636
Molecular FormulaC22H20BrFN2O4
Molecular Weight475.31 g/mol
Exact Mass474.06
IUPAC Name(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESC=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC
InChIInChI=1S/C22H20BrFN2O4/c1-3-9-30-20-12-17(23)15(11-19(20)29-4-2)10-18-21(27)26(22(28)25-18)13-14-5-7-16(24)8-6-14/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,25,28)/b18-10+
InChIKeyAARPSLCIVOHUNY-VCHYOVAHSA-N
XLogP4.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126017980
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245835
(5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126023209
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126227883
(5E)-3-benzyl-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126256401
(5E)-5-[[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126253809
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 4657088
methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 126145312
(5E)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126130367
(5Z)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 2300593
(5Z)-3-[(4-bromophenyl)methyl]-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6525391
3-benzyl-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 3879997

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 126021636) is (5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is AARPSLCIVOHUNY-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H20BrFN2O4/c1-3-9-30-20-12-17(23)15(11-19(20)29-4-2)10-18-21(27)26(22(28)25-18)13-14-5-7-16(24)8-6-14/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,25,28)/b18-10+.
What are the key properties of (5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 475.31 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126021636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).