(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one

C30H28N2O7 — CID 95399271

IUPAC(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one
SMILESCc1cc(O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1C(=O)/C(=C/c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C30H28N2O7/c1-18-10-22(33)21(15-32-8-6-31(7-9-32)14-20-3-5-24-26(13-20)38-17-36-24)30-28(18)29(34)27(39-30)12-19-2-4-23-25(11-19)37-16-35-23/h2-5,10-13,33H,6-9,14-17H2,1H3/b27-12-
InChIKeyWBHVSFCXXCFOJP-PPDIBHTLSA-N
MW528.56 g/mol
LogP4.09
Rot. Bonds5

About (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one (PubChem CID 95399271) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one
PubChem CID95399271
Molecular FormulaC30H28N2O7
Molecular Weight528.56 g/mol
Exact Mass528.19
IUPAC Name(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one
SMILESCc1cc(O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1C(=O)/C(=C/c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C30H28N2O7/c1-18-10-22(33)21(15-32-8-6-31(7-9-32)14-20-3-5-24-26(13-20)38-17-36-24)30-28(18)29(34)27(39-30)12-19-2-4-23-25(11-19)37-16-35-23/h2-5,10-13,33H,6-9,14-17H2,1H3/b27-12-
InChIKeyWBHVSFCXXCFOJP-PPDIBHTLSA-N
XLogP4.09
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one with MolForge

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Related Compounds

(2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(2,4-dichlorophenyl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399254
(2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399275
(2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 95399300
(2Z)-8-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95026612
(2E)-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-4-methyl-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 110275625
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-8-(1,1-dioxothiolan-3-yl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276245
[2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium
CID 7003125
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
CID 71708631
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride
CID 52995448
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 1474801

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one (CID 95399271) is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one is Cc1cc(O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1C(=O)/C(=C/c1ccc3c(c1)OCO3)O2.
What is the InChIKey of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one?
The InChIKey is WBHVSFCXXCFOJP-PPDIBHTLSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-18-10-22(33)21(15-32-8-6-31(7-9-32)14-20-3-5-24-26(13-20)38-17-36-24)30-28(18)29(34)27(39-30)12-19-2-4-23-25(11-19)37-16-35-23/h2-5,10-13,33H,6-9,14-17H2,1H3/b27-12-.
What are the key properties of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one?
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one has a molecular weight of 528.56 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one is sourced from PubChem (CID 95399271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).