5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H20N2O5 — CID 168599926

IUPAC5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccc(OCCCn3ccnc3)c2)C(=O)O1
InChIInChI=1S/C19H20N2O5/c1-19(2)25-17(22)16(18(23)26-19)12-14-5-3-6-15(11-14)24-10-4-8-21-9-7-20-13-21/h3,5-7,9,11-13H,4,8,10H2,1-2H3
InChIKeyFAWCLXVUPTZQDB-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.57
Rot. Bonds6

About 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599926) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599926
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccc(OCCCn3ccnc3)c2)C(=O)O1
InChIInChI=1S/C19H20N2O5/c1-19(2)25-17(22)16(18(23)26-19)12-14-5-3-6-15(11-14)24-10-4-8-21-9-7-20-13-21/h3,5-7,9,11-13H,4,8,10H2,1-2H3
InChIKeyFAWCLXVUPTZQDB-UHFFFAOYSA-N
XLogP2.57
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

3-(3-imidazol-1-ylpropoxy)phenol
CID 61492833
ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
CID 168599498
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
1-[6-(3-methoxyphenoxy)hexyl]imidazole
CID 3758429
(1R)-1-[3-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 63365749
1-[4-(3-tert-butylphenoxy)butyl]imidazole
CID 2996393
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
1-[3-[4-[(E)-2-phenylethenyl]phenoxy]propyl]imidazole
CID 67859856
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138381264
5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599652

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599926) is 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cccc(OCCCn3ccnc3)c2)C(=O)O1.
What is the InChIKey of 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is FAWCLXVUPTZQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-19(2)25-17(22)16(18(23)26-19)12-14-5-3-6-15(11-14)24-10-4-8-21-9-7-20-13-21/h3,5-7,9,11-13H,4,8,10H2,1-2H3.
What are the key properties of 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 356.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).