(3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one

C15H12N2O4 — CID 5468846

IUPAC(3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one
SMILESCOc1ncc(/C=C2\OC(=O)c3ccccc32)c(OC)n1
InChIInChI=1S/C15H12N2O4/c1-19-13-9(8-16-15(17-13)20-2)7-12-10-5-3-4-6-11(10)14(18)21-12/h3-8H,1-2H3/b12-7-
InChIKeyCMNMPKRDOUHXQU-GHXNOFRVSA-N
MW284.27 g/mol
LogP2.16
Rot. Bonds3

About (3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one

(3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one (PubChem CID 5468846) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is (3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one
PubChem CID5468846
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name(3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one
SMILESCOc1ncc(/C=C2\OC(=O)c3ccccc32)c(OC)n1
InChIInChI=1S/C15H12N2O4/c1-19-13-9(8-16-15(17-13)20-2)7-12-10-5-3-4-6-11(10)14(18)21-12/h3-8H,1-2H3/b12-7-
InChIKeyCMNMPKRDOUHXQU-GHXNOFRVSA-N
XLogP2.16
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one (CID 5468846) is (3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one is COc1ncc(/C=C2\OC(=O)c3ccccc32)c(OC)n1.
What is the InChIKey of (3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one?
The InChIKey is CMNMPKRDOUHXQU-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-19-13-9(8-16-15(17-13)20-2)7-12-10-5-3-4-6-11(10)14(18)21-12/h3-8H,1-2H3/b12-7-.
What are the key properties of (3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one?
(3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one has a molecular weight of 284.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylidene]-2-benzofuran-1-one is sourced from PubChem (CID 5468846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).