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

C27H18N2O4 — CID 3512764

IUPAC[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate
SMILESO=C1C(=Cc2cccnc2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C27H18N2O4/c30-26-23-14-13-22(17-24(23)33-25(26)16-19-8-7-15-28-18-19)32-27(31)29(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H
InChIKeyIUMGQZBDXQQQEU-UHFFFAOYSA-N
MW434.45 g/mol
LogP6.03
Rot. Bonds4

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

[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate (PubChem CID 3512764) has the molecular formula C27H18N2O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate
PubChem CID3512764
Molecular FormulaC27H18N2O4
Molecular Weight434.45 g/mol
Exact Mass434.13
IUPAC Name[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate
SMILESO=C1C(=Cc2cccnc2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C27H18N2O4/c30-26-23-14-13-22(17-24(23)33-25(26)16-19-8-7-15-28-18-19)32-27(31)29(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H
InChIKeyIUMGQZBDXQQQEU-UHFFFAOYSA-N
XLogP6.03
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 56.03
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

[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2024820
[(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
methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5264826
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5009227
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-diphenylcarbamate
CID 18836015
(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
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 4861173
[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 3952799
[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 163065208

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The IUPAC name of [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate (CID 3512764) is [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The canonical SMILES for [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate is O=C1C(=Cc2cccnc2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The InChIKey is IUMGQZBDXQQQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O4/c30-26-23-14-13-22(17-24(23)33-25(26)16-19-8-7-15-28-18-19)32-27(31)29(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H.
What are the key properties of [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate?
[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate has a molecular weight of 434.45 g/mol, XLogP of 6.03, 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-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 3512764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).