tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate

C25H27N3O4 — CID 139475652

IUPACtert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
SMILESCN(C)c1ccc(/C=C2\N=C(C(=O)c3ccccc3)N(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C25H27N3O4/c1-25(2,3)32-21(29)16-28-23(22(30)18-9-7-6-8-10-18)26-20(24(28)31)15-17-11-13-19(14-12-17)27(4)5/h6-15H,16H2,1-5H3/b20-15-
InChIKeyLFCNOGMAWWVHKH-HKWRFOASSA-N
MW433.51 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate

tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate (PubChem CID 139475652) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
PubChem CID139475652
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nametert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
SMILESCN(C)c1ccc(/C=C2\N=C(C(=O)c3ccccc3)N(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C25H27N3O4/c1-25(2,3)32-21(29)16-28-23(22(30)18-9-7-6-8-10-18)26-20(24(28)31)15-17-11-13-19(14-12-17)27(4)5/h6-15H,16H2,1-5H3/b20-15-
InChIKeyLFCNOGMAWWVHKH-HKWRFOASSA-N
XLogP3.56
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475645
tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 139476155
tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475609
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
(5Z)-3-[4-benzoyl-2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one
CID 5471575
tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 3398362
ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 14176152
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-phenylimidazol-4-one
CID 46898573
(5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
CID 46935240
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one
CID 108936456
2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536181

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate (CID 139475652) is tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate is CN(C)c1ccc(/C=C2\N=C(C(=O)c3ccccc3)N(CC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
The InChIKey is LFCNOGMAWWVHKH-HKWRFOASSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2,3)32-21(29)16-28-23(22(30)18-9-7-6-8-10-18)26-20(24(28)31)15-17-11-13-19(14-12-17)27(4)5/h6-15H,16H2,1-5H3/b20-15-.
What are the key properties of tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate has a molecular weight of 433.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate is sourced from PubChem (CID 139475652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).