[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate

C19H18N2O4 — CID 947332

IUPAC[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccncc1)C2=O
InChIInChI=1S/C19H18N2O4/c1-3-21(4-2)19(23)24-14-5-6-15-16(12-14)25-17(18(15)22)11-13-7-9-20-10-8-13/h5-12H,3-4H2,1-2H3
InChIKeyJMXDWFSTVXWKAU-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.54
Rot. Bonds4

About [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate

[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate (PubChem CID 947332) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate
PubChem CID947332
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccncc1)C2=O
InChIInChI=1S/C19H18N2O4/c1-3-21(4-2)19(23)24-14-5-6-15-16(12-14)25-17(18(15)22)11-13-7-9-20-10-8-13/h5-12H,3-4H2,1-2H3
InChIKeyJMXDWFSTVXWKAU-UHFFFAOYSA-N
XLogP3.54
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate
CID 5264966
[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6315981
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6198938
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4029131
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2001555
[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2022306
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate
CID 1192625
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3938574
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 3720371
(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 6220443
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate?
The IUPAC name of [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate (CID 947332) is [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate.
What is the SMILES notation for [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate?
The canonical SMILES for [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccncc1)C2=O.
What is the InChIKey of [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate?
The InChIKey is JMXDWFSTVXWKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-3-21(4-2)19(23)24-14-5-6-15-16(12-14)25-17(18(15)22)11-13-7-9-20-10-8-13/h5-12H,3-4H2,1-2H3.
What are the key properties of [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate?
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate has a molecular weight of 338.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate is sourced from PubChem (CID 947332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).