(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

C29H26Cl2N2O5 — CID 95399254

IUPAC(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
SMILESCc1cc(O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C29H26Cl2N2O5/c1-17-10-23(34)21(29-27(17)28(35)26(38-29)12-19-3-4-20(30)13-22(19)31)15-33-8-6-32(7-9-33)14-18-2-5-24-25(11-18)37-16-36-24/h2-5,10-13,34H,6-9,14-16H2,1H3/b26-12-
InChIKeyBXWYGRLJJTVKSL-ZRGSRPPYSA-N
MW553.44 g/mol
LogP5.67
Rot. Bonds5

About (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

(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 (PubChem CID 95399254) has the molecular formula C29H26Cl2N2O5 and a molecular weight of 553.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95399254
Molecular FormulaC29H26Cl2N2O5
Molecular Weight553.44 g/mol
Exact Mass552.12
IUPAC Name(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
SMILESCc1cc(O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C29H26Cl2N2O5/c1-17-10-23(34)21(29-27(17)28(35)26(38-29)12-19-3-4-20(30)13-22(19)31)15-33-8-6-32(7-9-33)14-18-2-5-24-25(11-18)37-16-36-24/h2-5,10-13,34H,6-9,14-16H2,1H3/b26-12-
InChIKeyBXWYGRLJJTVKSL-ZRGSRPPYSA-N
XLogP5.67
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.44
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide
CID 108524161
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
(1R,9S)-11-[[(2E)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95399202
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 46631106
ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate
CID 95399524
(2E)-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-4-methyl-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 110275625
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2.
What is the InChIKey of (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?
The InChIKey is BXWYGRLJJTVKSL-ZRGSRPPYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O5/c1-17-10-23(34)21(29-27(17)28(35)26(38-29)12-19-3-4-20(30)13-22(19)31)15-33-8-6-32(7-9-33)14-18-2-5-24-25(11-18)37-16-36-24/h2-5,10-13,34H,6-9,14-16H2,1H3/b26-12-.
What are the key properties of (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?
(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 has a molecular weight of 553.44 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95399254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).