(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one

C28H27N3O4 — CID 6448401

IUPAC(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(N4CCOCC4)cc3)C2=O)cc1OC
InChIInChI=1S/C28H27N3O4/c1-33-25-13-8-20(19-26(25)34-2)18-24-28(32)31(27(29-24)21-6-4-3-5-7-21)23-11-9-22(10-12-23)30-14-16-35-17-15-30/h3-13,18-19H,14-17H2,1-2H3/b24-18-
InChIKeyTYFKADFFAIIPNJ-MOHJPFBDSA-N
MW469.54 g/mol
LogP4.37
Rot. Bonds6

About (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one (PubChem CID 6448401) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one
PubChem CID6448401
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(N4CCOCC4)cc3)C2=O)cc1OC
InChIInChI=1S/C28H27N3O4/c1-33-25-13-8-20(19-26(25)34-2)18-24-28(32)31(27(29-24)21-6-4-3-5-7-21)23-11-9-22(10-12-23)30-14-16-35-17-15-30/h3-13,18-19H,14-17H2,1-2H3/b24-18-
InChIKeyTYFKADFFAIIPNJ-MOHJPFBDSA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(1,4-benzodioxin-6-ylmethylidene)-2-(4-piperazin-1-ylanilino)-1H-imidazol-5-one
CID 168274819
2-(4-Chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-phenylimidazol-4-one
CID 6617693
(4Z)-2-(4-Chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-4,5-dihydro-1H-imidazol-5-one
CID 45105627
(4Z)-2-(3,4-Dimethoxyphenyl)-1-(3-fluorophenyl)-4-[(2-methoxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-5-one
CID 11654923
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
4H-Imidazol-4-one, 3,5-dihydro-5-((3,4-dimethoxyphenyl)methylene)-3-(2-methoxy-4-nitrophenyl)-2-phenyl-
CID 6448176
4H-Imidazol-4-one, 3,5-dihydro-2-(4-methoxyphenyl)-3-(4-(4-morpholinyl)phenyl)-5-(phenylmethylene)-
CID 6448394
4H-Imidazol-4-one, 3,5-dihydro-5-((4-methoxyphenyl)methylene)-3-(4-(4-morpholinyl)phenyl)-2-phenyl-
CID 6448397
4H-Imidazol-4-one, 3,5-dihydro-2-(4-methoxyphenyl)-5-((4-methoxyphenyl)methylene)-3-(4-(4-morpholinyl)phenyl)-
CID 6448398
4H-Imidazol-4-one, 3,5-dihydro-2-(4-chlorophenyl)-5-((4-methoxyphenyl)methylene)-3-(4-(4-morpholinyl)phenyl)-
CID 6448399
4H-Imidazol-4-one, 3,5-dihydro-5-((4-methoxyphenyl)methylene)-3-(4-(4-morpholinyl)phenyl)-2-(4-nitrophenyl)-
CID 6448400
4H-Imidazol-4-one, 3,5-dihydro-5-((3,4-dimethoxyphenyl)methylene)-2-(4-methoxyphenyl)-3-(4-(4-morpholinyl)phenyl)-
CID 6448402

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one (CID 6448401) is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one is COc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(N4CCOCC4)cc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one?
The InChIKey is TYFKADFFAIIPNJ-MOHJPFBDSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-33-25-13-8-20(19-26(25)34-2)18-24-28(32)31(27(29-24)21-6-4-3-5-7-21)23-11-9-22(10-12-23)30-14-16-35-17-15-30/h3-13,18-19H,14-17H2,1-2H3/b24-18-.
What are the key properties of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one?
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one has a molecular weight of 469.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one is sourced from PubChem (CID 6448401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).