(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione

C21H19BrCl2N2O4 — CID 126238805

IUPAC(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19BrCl2N2O4/c1-3-26-20(27)17(25-21(26)28)9-13-7-14(22)19(18(10-13)29-4-2)30-11-12-5-6-15(23)16(24)8-12/h5-10H,3-4,11H2,1-2H3,(H,25,28)/b17-9+
InChIKeyRSPRFRMTQQEKCO-RQZCQDPDSA-N
MW514.20 g/mol
LogP5.65
Rot. Bonds7

About (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione

(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione (PubChem CID 126238805) has the molecular formula C21H19BrCl2N2O4 and a molecular weight of 514.20 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
PubChem CID126238805
Molecular FormulaC21H19BrCl2N2O4
Molecular Weight514.20 g/mol
Exact Mass511.99
IUPAC Name(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19BrCl2N2O4/c1-3-26-20(27)17(25-21(26)28)9-13-7-14(22)19(18(10-13)29-4-2)30-11-12-5-6-15(23)16(24)8-12/h5-10H,3-4,11H2,1-2H3,(H,25,28)/b17-9+
InChIKeyRSPRFRMTQQEKCO-RQZCQDPDSA-N
XLogP5.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.20
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126172272
methyl 5-[[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405081
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126178544
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126198747
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126174202
4-[[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126261434
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126251789
(5E)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126240175
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
CID 126257170
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126231975
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663812
(5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126027324

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione (CID 126238805) is (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione is CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione?
The InChIKey is RSPRFRMTQQEKCO-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H19BrCl2N2O4/c1-3-26-20(27)17(25-21(26)28)9-13-7-14(22)19(18(10-13)29-4-2)30-11-12-5-6-15(23)16(24)8-12/h5-10H,3-4,11H2,1-2H3,(H,25,28)/b17-9+.
What are the key properties of (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione?
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione has a molecular weight of 514.20 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 126238805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).