(2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one

C21H14N2O5 — CID 2015882

IUPAC(2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccncc2)Oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C21H14N2O5/c24-21-18-6-5-17(27-13-15-1-3-16(4-2-15)23(25)26)12-19(18)28-20(21)11-14-7-9-22-10-8-14/h1-12H,13H2/b20-11-
InChIKeyQMGJDYSAPSVMSQ-JAIQZWGSSA-N
MW374.35 g/mol
LogP4.18
Rot. Bonds5

About (2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one

(2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one (PubChem CID 2015882) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is (2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
PubChem CID2015882
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name(2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccncc2)Oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C21H14N2O5/c24-21-18-6-5-17(27-13-15-1-3-16(4-2-15)23(25)26)12-19(18)28-20(21)11-14-7-9-22-10-8-14/h1-12H,13H2/b20-11-
InChIKeyQMGJDYSAPSVMSQ-JAIQZWGSSA-N
XLogP4.18
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 5266521
6-[(4-ethenylphenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4602392
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 2017519
6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 5177321
6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 4861169
(2Z)-6-[(3-chlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2022262
6-[(2-fluorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 1422839
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2005834
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methylphenyl)methoxy]-1-benzofuran-3-one
CID 2021193

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one (CID 2015882) is (2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one is O=C1/C(=C/c2ccncc2)Oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of (2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is QMGJDYSAPSVMSQ-JAIQZWGSSA-N. The full InChI is InChI=1S/C21H14N2O5/c24-21-18-6-5-17(27-13-15-1-3-16(4-2-15)23(25)26)12-19(18)28-20(21)11-14-7-9-22-10-8-14/h1-12H,13H2/b20-11-.
What are the key properties of (2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
(2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 374.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 2015882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).