sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate

C11H9NaO5 — CID 23678660

IUPACsodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate
SMILESCO/C([O-])=C1/Oc2c(OC)cccc2C1=O.[Na+]
InChIInChI=1S/C11H10O5.Na/c1-14-7-5-3-4-6-8(12)10(11(13)15-2)16-9(6)7;/h3-5,13H,1-2H3;/q;+1/p-1/b11-10+;
InChIKeyBPYZKNXHBGQCNU-ASTDGNLGSA-M
MW244.18 g/mol
LogP-2.55
Rot. Bonds2

About sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate

sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate (PubChem CID 23678660) has the molecular formula C11H9NaO5 and a molecular weight of 244.18 g/mol. Its IUPAC name is sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate.

Molecular Properties

Compound Namesodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate
PubChem CID23678660
Molecular FormulaC11H9NaO5
Molecular Weight244.18 g/mol
Exact Mass244.03
IUPAC Namesodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate
SMILESCO/C([O-])=C1/Oc2c(OC)cccc2C1=O.[Na+]
InChIInChI=1S/C11H10O5.Na/c1-14-7-5-3-4-6-8(12)10(11(13)15-2)16-9(6)7;/h3-5,13H,1-2H3;/q;+1/p-1/b11-10+;
InChIKeyBPYZKNXHBGQCNU-ASTDGNLGSA-M
XLogP-2.55
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 5-2.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate?
The IUPAC name of sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate (CID 23678660) is sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate.
What is the SMILES notation for sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate?
The canonical SMILES for sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate is CO/C([O-])=C1/Oc2c(OC)cccc2C1=O.[Na+].
What is the InChIKey of sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate?
The InChIKey is BPYZKNXHBGQCNU-ASTDGNLGSA-M. The full InChI is InChI=1S/C11H10O5.Na/c1-14-7-5-3-4-6-8(12)10(11(13)15-2)16-9(6)7;/h3-5,13H,1-2H3;/q;+1/p-1/b11-10+;.
What are the key properties of sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate?
sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate has a molecular weight of 244.18 g/mol, XLogP of -2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate is sourced from PubChem (CID 23678660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).