[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate

C26H17NO5 — CID 5009227

IUPAC[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
SMILESO=C1C(=Cc2ccco2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C26H17NO5/c28-25-22-14-13-21(17-23(22)32-24(25)16-20-12-7-15-30-20)31-26(29)27(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-17H
InChIKeyLUCVLDBHXUFWMP-UHFFFAOYSA-N
MW423.42 g/mol
LogP6.23
Rot. Bonds4

About [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate

[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate (PubChem CID 5009227) has the molecular formula C26H17NO5 and a molecular weight of 423.42 g/mol. Its IUPAC name is [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
PubChem CID5009227
Molecular FormulaC26H17NO5
Molecular Weight423.42 g/mol
Exact Mass423.11
IUPAC Name[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
SMILESO=C1C(=Cc2ccco2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C26H17NO5/c28-25-22-14-13-21(17-23(22)32-24(25)16-20-12-7-15-30-20)31-26(29)27(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-17H
InChIKeyLUCVLDBHXUFWMP-UHFFFAOYSA-N
XLogP6.23
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 6535709
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5264821
[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 3512764
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4243412
methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5264826
[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 163065208
[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 943647
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-diphenylcarbamate
CID 18836015
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 908039
[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 2010438
ethyl (2S)-2-[[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2010044
2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838978

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The IUPAC name of [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate (CID 5009227) is [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The canonical SMILES for [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate is O=C1C(=Cc2ccco2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The InChIKey is LUCVLDBHXUFWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO5/c28-25-22-14-13-21(17-23(22)32-24(25)16-20-12-7-15-30-20)31-26(29)27(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-17H.
What are the key properties of [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate has a molecular weight of 423.42 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 5009227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).