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

C28H34N4O3 — CID 139475645

IUPACtert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
SMILESCN(C)c1ccc(/C=C2\N=C(/C=C/c3ccc(N(C)C)cc3)N(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)35-26(33)19-32-25(17-12-20-8-13-22(14-9-20)30(4)5)29-24(27(32)34)18-21-10-15-23(16-11-21)31(6)7/h8-18H,19H2,1-7H3/b17-12+,24-18-
InChIKeyCUGHQCSSRQXMIU-BQYLSVSKSA-N
MW474.61 g/mol
LogP4.46
Rot. Bonds7

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

tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate (PubChem CID 139475645) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
PubChem CID139475645
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nametert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
SMILESCN(C)c1ccc(/C=C2\N=C(/C=C/c3ccc(N(C)C)cc3)N(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)35-26(33)19-32-25(17-12-20-8-13-22(14-9-20)30(4)5)29-24(27(32)34)18-21-10-15-23(16-11-21)31(6)7/h8-18H,19H2,1-7H3/b17-12+,24-18-
InChIKeyCUGHQCSSRQXMIU-BQYLSVSKSA-N
XLogP4.46
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.46
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-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475609
tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475652
tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 139476155
(5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one
CID 158531048
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one
CID 168727613
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide
CID 139476364
tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 3398362
tert-butyl 2-[(5Z)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6087575
ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 14176152
tert-butyl N-[4-[2-[6-(dimethylamino)-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
CID 123193480
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate (CID 139475645) is tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate is CN(C)c1ccc(/C=C2\N=C(/C=C/c3ccc(N(C)C)cc3)N(CC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
The InChIKey is CUGHQCSSRQXMIU-BQYLSVSKSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-28(2,3)35-26(33)19-32-25(17-12-20-8-13-22(14-9-20)30(4)5)29-24(27(32)34)18-21-10-15-23(16-11-21)31(6)7/h8-18H,19H2,1-7H3/b17-12+,24-18-.
What are the key properties of tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate has a molecular weight of 474.61 g/mol, XLogP of 4.46, 7 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-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate is sourced from PubChem (CID 139475645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).