(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione

C28H25N3O6 — CID 126018040

IUPAC(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione
SMILESC=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H25N3O6/c1-3-9-21-14-20(16-24-27(32)30(28(33)29-24)22-11-6-5-7-12-22)17-25(36-4-2)26(21)37-18-19-10-8-13-23(15-19)31(34)35/h3,5-8,10-17H,1,4,9,18H2,2H3,(H,29,33)/b24-16+
InChIKeyNLEUDKZGQRJSPG-LFVJCYFKSA-N
MW499.52 g/mol
LogP5.40
Rot. Bonds10

About (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione

(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione (PubChem CID 126018040) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione
PubChem CID126018040
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione
SMILESC=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H25N3O6/c1-3-9-21-14-20(16-24-27(32)30(28(33)29-24)22-11-6-5-7-12-22)17-25(36-4-2)26(21)37-18-19-10-8-13-23(15-19)31(34)35/h3,5-8,10-17H,1,4,9,18H2,2H3,(H,29,33)/b24-16+
InChIKeyNLEUDKZGQRJSPG-LFVJCYFKSA-N
XLogP5.40
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126227805
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126017887
3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]imidazolidine-2,4-dione
CID 5253922
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126081555
4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5100014
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126074714
(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126111153
(2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 21230405
methyl 2-[4-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3931279
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126078309
(5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126078830
methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126076378

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione (CID 126018040) is (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione is C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione?
The InChIKey is NLEUDKZGQRJSPG-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-3-9-21-14-20(16-24-27(32)30(28(33)29-24)22-11-6-5-7-12-22)17-25(36-4-2)26(21)37-18-19-10-8-13-23(15-19)31(34)35/h3,5-8,10-17H,1,4,9,18H2,2H3,(H,29,33)/b24-16+.
What are the key properties of (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione?
(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione has a molecular weight of 499.52 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 126018040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).