(4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one

C23H23N5O3 — CID 25184856

IUPAC(4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one
SMILESCOc1cc(/C=C2\NC(=O)N(C(C)c3ccccc3)\C2=N\O)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H23N5O3/c1-15-13-27(14-24-15)20-10-9-17(12-21(20)31-3)11-19-22(26-30)28(23(29)25-19)16(2)18-7-5-4-6-8-18/h4-14,16,30H,1-3H3,(H,25,29)/b19-11-,26-22+
InChIKeyUAPKVHOTQVOYSK-LPBWDIHSSA-N
MW417.47 g/mol
LogP4.10
Rot. Bonds5

About (4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one

(4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one (PubChem CID 25184856) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one.

Molecular Properties

Compound Name(4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one
PubChem CID25184856
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one
SMILESCOc1cc(/C=C2\NC(=O)N(C(C)c3ccccc3)\C2=N\O)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H23N5O3/c1-15-13-27(14-24-15)20-10-9-17(12-21(20)31-3)11-19-22(26-30)28(23(29)25-19)16(2)18-7-5-4-6-8-18/h4-14,16,30H,1-3H3,(H,25,29)/b19-11-,26-22+
InChIKeyUAPKVHOTQVOYSK-LPBWDIHSSA-N
XLogP4.10
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one
CID 135878233
(5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
CID 135869393
(4Z)-1-benzyl-5-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-2-one
CID 25184128
1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione
CID 74401895
2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one
CID 136657362
2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
CID 91298223
1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
CID 74402306
(5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one
CID 143785611
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
(4Z)-2-amino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1H-imidazol-5-one;1-fluoro-4-propan-2-ylbenzene
CID 143785589
(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one
CID 25256522
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030

Frequently Asked Questions

What is the IUPAC name of (4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one?
The IUPAC name of (4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one (CID 25184856) is (4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one.
What is the SMILES notation for (4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one?
The canonical SMILES for (4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one is COc1cc(/C=C2\NC(=O)N(C(C)c3ccccc3)\C2=N\O)ccc1-n1cnc(C)c1.
What is the InChIKey of (4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one?
The InChIKey is UAPKVHOTQVOYSK-LPBWDIHSSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-13-27(14-24-15)20-10-9-17(12-21(20)31-3)11-19-22(26-30)28(23(29)25-19)16(2)18-7-5-4-6-8-18/h4-14,16,30H,1-3H3,(H,25,29)/b19-11-,26-22+.
What are the key properties of (4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one?
(4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one has a molecular weight of 417.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one is sourced from PubChem (CID 25184856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).