[3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate

C32H30N2O5 — CID 11226206

IUPAC[3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1
InChIInChI=1S/C32H30N2O5/c1-33-32(36)38-26-12-5-8-22(18-26)21-34(2)16-7-17-37-25-14-15-28-29(20-25)39-30(31(28)35)19-24-11-6-10-23-9-3-4-13-27(23)24/h3-6,8-15,18-20H,7,16-17,21H2,1-2H3,(H,33,36)/b30-19-
InChIKeyJAEZFUCFEMHOTF-FSGOGVSDSA-N
MW522.60 g/mol
LogP6.08
Rot. Bonds9

About [3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 11226206) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is [3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID11226206
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Name[3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1
InChIInChI=1S/C32H30N2O5/c1-33-32(36)38-26-12-5-8-22(18-26)21-34(2)16-7-17-37-25-14-15-28-29(20-25)39-30(31(28)35)19-24-11-6-10-23-9-3-4-13-27(23)24/h3-6,8-15,18-20H,7,16-17,21H2,1-2H3,(H,33,36)/b30-19-
InChIKeyJAEZFUCFEMHOTF-FSGOGVSDSA-N
XLogP6.08
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate (CID 11226206) is [3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1.
What is the InChIKey of [3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is JAEZFUCFEMHOTF-FSGOGVSDSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-33-32(36)38-26-12-5-8-22(18-26)21-34(2)16-7-17-37-25-14-15-28-29(20-25)39-30(31(28)35)19-24-11-6-10-23-9-3-4-13-27(23)24/h3-6,8-15,18-20H,7,16-17,21H2,1-2H3,(H,33,36)/b30-19-.
What are the key properties of [3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 522.60 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-[[(2Z)-2-(naphthalen-1-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 11226206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).