[3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate

C31H34N2O8 — CID 11272989

IUPAC[3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIInChI=1S/C31H34N2O8/c1-32-31(35)40-23-9-6-8-20(14-23)19-33(2)12-7-13-39-22-10-11-24-25(18-22)41-26(29(24)34)15-21-16-27(36-3)30(38-5)28(17-21)37-4/h6,8-11,14-18H,7,12-13,19H2,1-5H3,(H,32,35)/b26-15-
InChIKeyLDYLCLZQCXSJGH-YSMPRRRNSA-N
MW562.62 g/mol
LogP4.95
Rot. Bonds12

About [3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 11272989) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is [3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID11272989
Molecular FormulaC31H34N2O8
Molecular Weight562.62 g/mol
Exact Mass562.23
IUPAC Name[3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIInChI=1S/C31H34N2O8/c1-32-31(35)40-23-9-6-8-20(14-23)19-33(2)12-7-13-39-22-10-11-24-25(18-22)41-26(29(24)34)15-21-16-27(36-3)30(38-5)28(17-21)37-4/h6,8-11,14-18H,7,12-13,19H2,1-5H3,(H,32,35)/b26-15-
InChIKeyLDYLCLZQCXSJGH-YSMPRRRNSA-N
XLogP4.95
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate (CID 11272989) is [3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1.
What is the InChIKey of [3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is LDYLCLZQCXSJGH-YSMPRRRNSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-32-31(35)40-23-9-6-8-20(14-23)19-33(2)12-7-13-39-22-10-11-24-25(18-22)41-26(29(24)34)15-21-16-27(36-3)30(38-5)28(17-21)37-4/h6,8-11,14-18H,7,12-13,19H2,1-5H3,(H,32,35)/b26-15-.
What are the key properties of [3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 562.62 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 11272989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).