(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate

C24H28N2O5 — CID 29057773

IUPAC(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
SMILESCOc1ccc(OC)c(/C=C2\Oc3c(C[NH+]4CCN(C)CC4)c([O-])cc(C)c3C2=O)c1
InChIInChI=1S/C24H28N2O5/c1-15-11-19(27)18(14-26-9-7-25(2)8-10-26)24-22(15)23(28)21(31-24)13-16-12-17(29-3)5-6-20(16)30-4/h5-6,11-13,27H,7-10,14H2,1-4H3/b21-13-
InChIKeyLPBSNZHXWQAZJX-BKUYFWCQSA-N
MW424.50 g/mol
LogP1.03
Rot. Bonds5

About (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate

(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate (PubChem CID 29057773) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
PubChem CID29057773
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
SMILESCOc1ccc(OC)c(/C=C2\Oc3c(C[NH+]4CCN(C)CC4)c([O-])cc(C)c3C2=O)c1
InChIInChI=1S/C24H28N2O5/c1-15-11-19(27)18(14-26-9-7-25(2)8-10-26)24-22(15)23(28)21(31-24)13-16-12-17(29-3)5-6-20(16)30-4/h5-6,11-13,27H,7-10,14H2,1-4H3/b21-13-
InChIKeyLPBSNZHXWQAZJX-BKUYFWCQSA-N
XLogP1.03
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate (CID 29057773) is (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate is COc1ccc(OC)c(/C=C2\Oc3c(C[NH+]4CCN(C)CC4)c([O-])cc(C)c3C2=O)c1.
What is the InChIKey of (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The InChIKey is LPBSNZHXWQAZJX-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-15-11-19(27)18(14-26-9-7-25(2)8-10-26)24-22(15)23(28)21(31-24)13-16-12-17(29-3)5-6-20(16)30-4/h5-6,11-13,27H,7-10,14H2,1-4H3/b21-13-.
What are the key properties of (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate has a molecular weight of 424.50 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 29057773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).