N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide

C27H25N3O4 — CID 1274962

IUPACN-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3)N(c3ccc(N(C)C(C)=O)cc3)C2=O)ccc1O
InChIInChI=1S/C27H25N3O4/c1-4-34-25-17-19(10-15-24(25)32)16-23-27(33)30(26(28-23)20-8-6-5-7-9-20)22-13-11-21(12-14-22)29(3)18(2)31/h5-17,32H,4H2,1-3H3/b23-16+
InChIKeyXHIQQAGJVXHIAM-XQNSMLJCSA-N
MW455.51 g/mol
LogP4.61
Rot. Bonds6

About N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide

N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide (PubChem CID 1274962) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
PubChem CID1274962
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3)N(c3ccc(N(C)C(C)=O)cc3)C2=O)ccc1O
InChIInChI=1S/C27H25N3O4/c1-4-34-25-17-19(10-15-24(25)32)16-23-27(33)30(26(28-23)20-8-6-5-7-9-20)22-13-11-21(12-14-22)29(3)18(2)31/h5-17,32H,4H2,1-3H3/b23-16+
InChIKeyXHIQQAGJVXHIAM-XQNSMLJCSA-N
XLogP4.61
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[4-[(4E)-5-oxo-4-[(4-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]phenyl]acetamide
CID 26476935
N-[4-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 26476959
4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1275177
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
N-[4-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 26476937
5-benzylidene-3-(4-ethoxyphenyl)-2-phenylimidazol-4-one
CID 1003359
N-[4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]acetamide
CID 3701856
4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
CID 3681343
methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
CID 3764375
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 1273952
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one
CID 2067551

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide (CID 1274962) is N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide is CCOc1cc(/C=C2/N=C(c3ccccc3)N(c3ccc(N(C)C(C)=O)cc3)C2=O)ccc1O.
What is the InChIKey of N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide?
The InChIKey is XHIQQAGJVXHIAM-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-34-25-17-19(10-15-24(25)32)16-23-27(33)30(26(28-23)20-8-6-5-7-9-20)22-13-11-21(12-14-22)29(3)18(2)31/h5-17,32H,4H2,1-3H3/b23-16+.
What are the key properties of N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide?
N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide has a molecular weight of 455.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 1274962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).