cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate

C20H20O5 — CID 66991437

IUPACcyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc2c(=O)cc(C)oc12)C(=O)OCC1CCC1
InChIInChI=1S/C20H20O5/c1-12-9-18(22)16-8-4-7-15(19(16)25-12)10-17(13(2)21)20(23)24-11-14-5-3-6-14/h4,7-10,14H,3,5-6,11H2,1-2H3
InChIKeyUFMZRLIXLCNLGW-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.42
Rot. Bonds5

About cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate

cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate (PubChem CID 66991437) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namecyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
PubChem CID66991437
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Namecyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc2c(=O)cc(C)oc12)C(=O)OCC1CCC1
InChIInChI=1S/C20H20O5/c1-12-9-18(22)16-8-4-7-15(19(16)25-12)10-17(13(2)21)20(23)24-11-14-5-3-6-14/h4,7-10,14H,3,5-6,11H2,1-2H3
InChIKeyUFMZRLIXLCNLGW-UHFFFAOYSA-N
XLogP3.42
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
The IUPAC name of cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate (CID 66991437) is cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate is CC(=O)C(=Cc1cccc2c(=O)cc(C)oc12)C(=O)OCC1CCC1.
What is the InChIKey of cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
The InChIKey is UFMZRLIXLCNLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-12-9-18(22)16-8-4-7-15(19(16)25-12)10-17(13(2)21)20(23)24-11-14-5-3-6-14/h4,7-10,14H,3,5-6,11H2,1-2H3.
What are the key properties of cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate has a molecular weight of 340.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 66991437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).