(2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate

C27H27NO6 — CID 29094099

IUPAC(2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
SMILESCOc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+](C)Cc2ccccc2)C1=O
InChIInChI=1S/C27H27NO6/c1-28(15-17-8-6-5-7-9-17)16-20-21(29)11-10-19-26(30)25(34-27(19)20)13-18-12-23(32-3)24(33-4)14-22(18)31-2/h5-14,29H,15-16H2,1-4H3/b25-13-
InChIKeyRVQIPLKPEUBFFD-MXAYSNPKSA-N
MW461.51 g/mol
LogP2.62
Rot. Bonds8

About (2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate

(2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate (PubChem CID 29094099) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
PubChem CID29094099
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name(2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
SMILESCOc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+](C)Cc2ccccc2)C1=O
InChIInChI=1S/C27H27NO6/c1-28(15-17-8-6-5-7-9-17)16-20-21(29)11-10-19-26(30)25(34-27(19)20)13-18-12-23(32-3)24(33-4)14-22(18)31-2/h5-14,29H,15-16H2,1-4H3/b25-13-
InChIKeyRVQIPLKPEUBFFD-MXAYSNPKSA-N
XLogP2.62
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.62
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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Related Compounds

(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
CID 29094111
(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 35493927
(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 29021391
7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4834617
(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
CID 28991149
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094142
(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 29006037
2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
CID 110206397
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[(dimethylazaniumyl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094027
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
CID 53229822
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
CID 44664085
9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163068405

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate?
The IUPAC name of (2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate (CID 29094099) is (2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate is COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+](C)Cc2ccccc2)C1=O.
What is the InChIKey of (2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate?
The InChIKey is RVQIPLKPEUBFFD-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H27NO6/c1-28(15-17-8-6-5-7-9-17)16-20-21(29)11-10-19-26(30)25(34-27(19)20)13-18-12-23(32-3)24(33-4)14-22(18)31-2/h5-14,29H,15-16H2,1-4H3/b25-13-.
What are the key properties of (2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate?
(2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate has a molecular weight of 461.51 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate is sourced from PubChem (CID 29094099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).