2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one

C23H17NO6 — CID 5266521

IUPAC2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1
InChIInChI=1S/C23H17NO6/c1-28-18-8-4-15(5-9-18)12-22-23(25)20-11-10-19(13-21(20)30-22)29-14-16-2-6-17(7-3-16)24(26)27/h2-13H,14H2,1H3
InChIKeyGMPBSVRUORIXEY-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.80
Rot. Bonds6

About 2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one

2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 5266521) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
PubChem CID5266521
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1
InChIInChI=1S/C23H17NO6/c1-28-18-8-4-15(5-9-18)12-22-23(25)20-11-10-19(13-21(20)30-22)29-14-16-2-6-17(7-3-16)24(26)27/h2-13H,14H2,1H3
InChIKeyGMPBSVRUORIXEY-UHFFFAOYSA-N
XLogP4.80
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.80
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

6-[(4-ethenylphenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4602392
(2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2015882
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
(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-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
2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861283
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
(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
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 3967359

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one (CID 5266521) is 2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one is COc1ccc(C=C2Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is GMPBSVRUORIXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6/c1-28-18-8-4-15(5-9-18)12-22-23(25)20-11-10-19(13-21(20)30-22)29-14-16-2-6-17(7-3-16)24(26)27/h2-13H,14H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one?
2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 403.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 5266521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).