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

C19H18O5 — CID 67342865

IUPACcyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc2c(=O)cc(C)oc12)C(=O)OCC1CC1
InChIInChI=1S/C19H18O5/c1-11-8-17(21)15-5-3-4-14(18(15)24-11)9-16(12(2)20)19(22)23-10-13-6-7-13/h3-5,8-9,13H,6-7,10H2,1-2H3
InChIKeyOXFINUXVCAYZFK-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.03
Rot. Bonds5

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

cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate (PubChem CID 67342865) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
PubChem CID67342865
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Namecyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc2c(=O)cc(C)oc12)C(=O)OCC1CC1
InChIInChI=1S/C19H18O5/c1-11-8-17(21)15-5-3-4-14(18(15)24-11)9-16(12(2)20)19(22)23-10-13-6-7-13/h3-5,8-9,13H,6-7,10H2,1-2H3
InChIKeyOXFINUXVCAYZFK-UHFFFAOYSA-N
XLogP3.03
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.03
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 cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
The IUPAC name of cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate (CID 67342865) is cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate is CC(=O)C(=Cc1cccc2c(=O)cc(C)oc12)C(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
The InChIKey is OXFINUXVCAYZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-11-8-17(21)15-5-3-4-14(18(15)24-11)9-16(12(2)20)19(22)23-10-13-6-7-13/h3-5,8-9,13H,6-7,10H2,1-2H3.
What are the key properties of cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate has a molecular weight of 326.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 67342865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).