2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate

C22H22O4 — CID 58741839

IUPAC2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCC1=CC(=CC2=C([O-])C(=Cc3cc(C)[o+]c(CC)c3)C2=O)C=C(C)O1
InChIInChI=1S/C22H22O4/c1-5-17-9-15(7-13(3)25-17)11-19-21(23)20(22(19)24)12-16-8-14(4)26-18(6-2)10-16/h7-12H,5-6H2,1-4H3
InChIKeyZQJKRTZYZJJTTO-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.17
Rot. Bonds4

About 2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate

2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 58741839) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
PubChem CID58741839
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCC1=CC(=CC2=C([O-])C(=Cc3cc(C)[o+]c(CC)c3)C2=O)C=C(C)O1
InChIInChI=1S/C22H22O4/c1-5-17-9-15(7-13(3)25-17)11-19-21(23)20(22(19)24)12-16-8-14(4)26-18(6-2)10-16/h7-12H,5-6H2,1-4H3
InChIKeyZQJKRTZYZJJTTO-UHFFFAOYSA-N
XLogP4.17
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140670475
(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 22942793
2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 58725899
2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 140765627
2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate
CID 58925424
2-[[2-(2-methylpropyl)-6-propan-2-ylthiopyran-4-ylidene]methyl]-4-[[2-(2-methylpropyl)-6-propan-2-ylthiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140765582
(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate
CID 139245126
(4Z)-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyran-4-ylidene]methyl]-4-[[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 177404398
CID 163769287
CID 163769287
(5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate
CID 147849842
2-ethyl-4,6-dimethylpyrylium hexafluorophosphate
CID 134910969
CID 58741818
CID 58741818

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate (CID 58741839) is 2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate is CCC1=CC(=CC2=C([O-])C(=Cc3cc(C)[o+]c(CC)c3)C2=O)C=C(C)O1.
What is the InChIKey of 2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is ZQJKRTZYZJJTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-5-17-9-15(7-13(3)25-17)11-19-21(23)20(22(19)24)12-16-8-14(4)26-18(6-2)10-16/h7-12H,5-6H2,1-4H3.
What are the key properties of 2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 350.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 58741839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).