[3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate

C35H42N2O8 — CID 11365562

IUPAC[3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIInChI=1S/C35H42N2O8/c1-36-35(39)44-27-13-11-12-24(18-27)23-37(2)16-9-7-6-8-10-17-43-26-14-15-28-29(22-26)45-30(33(28)38)19-25-20-31(40-3)34(42-5)32(21-25)41-4/h11-15,18-22H,6-10,16-17,23H2,1-5H3,(H,36,39)/b30-19-
InChIKeyFIGDFKBRWHQHDX-FSGOGVSDSA-N
MW618.73 g/mol
LogP6.51
Rot. Bonds16

About [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 11365562) has the molecular formula C35H42N2O8 and a molecular weight of 618.73 g/mol. Its IUPAC name is [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID11365562
Molecular FormulaC35H42N2O8
Molecular Weight618.73 g/mol
Exact Mass618.29
IUPAC Name[3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIInChI=1S/C35H42N2O8/c1-36-35(39)44-27-13-11-12-24(18-27)23-37(2)16-9-7-6-8-10-17-43-26-14-15-28-29(22-26)45-30(33(28)38)19-25-20-31(40-3)34(42-5)32(21-25)41-4/h11-15,18-22H,6-10,16-17,23H2,1-5H3,(H,36,39)/b30-19-
InChIKeyFIGDFKBRWHQHDX-FSGOGVSDSA-N
XLogP6.51
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.51
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'}

Analyze [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate (CID 11365562) is [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1.
What is the InChIKey of [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is FIGDFKBRWHQHDX-FSGOGVSDSA-N. The full InChI is InChI=1S/C35H42N2O8/c1-36-35(39)44-27-13-11-12-24(18-27)23-37(2)16-9-7-6-8-10-17-43-26-14-15-28-29(22-26)45-30(33(28)38)19-25-20-31(40-3)34(42-5)32(21-25)41-4/h11-15,18-22H,6-10,16-17,23H2,1-5H3,(H,36,39)/b30-19-.
What are the key properties of [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 618.73 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[7-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 11365562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).