[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate

C20H11NO7 — CID 2010438

IUPAC[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C/c1ccco1)C2=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11NO7/c22-19-16-7-6-15(11-17(16)28-18(19)10-14-5-2-8-26-14)27-20(23)12-3-1-4-13(9-12)21(24)25/h1-11H/b18-10+
InChIKeyFNWNLPBLDCYQJS-VCHYOVAHSA-N
MW377.31 g/mol
LogP4.02
Rot. Bonds4

About [(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate

[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate (PubChem CID 2010438) has the molecular formula C20H11NO7 and a molecular weight of 377.31 g/mol. Its IUPAC name is [(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
PubChem CID2010438
Molecular FormulaC20H11NO7
Molecular Weight377.31 g/mol
Exact Mass377.05
IUPAC Name[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C/c1ccco1)C2=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11NO7/c22-19-16-7-6-15(11-17(16)28-18(19)10-14-5-2-8-26-14)27-20(23)12-3-1-4-13(9-12)21(24)25/h1-11H/b18-10+
InChIKeyFNWNLPBLDCYQJS-VCHYOVAHSA-N
XLogP4.02
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6535136
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 4551297
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6533016
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4243412
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835929
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811
[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835930
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5009227

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The IUPAC name of [(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate (CID 2010438) is [(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate.
What is the SMILES notation for [(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The canonical SMILES for [(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate is O=C(Oc1ccc2c(c1)O/C(=C/c1ccco1)C2=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The InChIKey is FNWNLPBLDCYQJS-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H11NO7/c22-19-16-7-6-15(11-17(16)28-18(19)10-14-5-2-8-26-14)27-20(23)12-3-1-4-13(9-12)21(24)25/h1-11H/b18-10+.
What are the key properties of [(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate has a molecular weight of 377.31 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate is sourced from PubChem (CID 2010438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).