[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate

C26H21NO8 — CID 18835930

IUPAC[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
SMILESCCOc1ccc2c(c1)O/C(=C\c1cccc(OCC)c1OC(=O)c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C26H21NO8/c1-3-32-19-11-12-20-22(15-19)34-23(24(20)28)14-16-7-6-10-21(33-4-2)25(16)35-26(29)17-8-5-9-18(13-17)27(30)31/h5-15H,3-4H2,1-2H3/b23-14-
InChIKeyBZCNLPGAZLLAAZ-UCQKPKSFSA-N
MW475.45 g/mol
LogP5.23
Rot. Bonds8

About [2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate

[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate (PubChem CID 18835930) has the molecular formula C26H21NO8 and a molecular weight of 475.45 g/mol. Its IUPAC name is [2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
PubChem CID18835930
Molecular FormulaC26H21NO8
Molecular Weight475.45 g/mol
Exact Mass475.13
IUPAC Name[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
SMILESCCOc1ccc2c(c1)O/C(=C\c1cccc(OCC)c1OC(=O)c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C26H21NO8/c1-3-32-19-11-12-20-22(15-19)34-23(24(20)28)14-16-7-6-10-21(33-4-2)25(16)35-26(29)17-8-5-9-18(13-17)27(30)31/h5-15H,3-4H2,1-2H3/b23-14-
InChIKeyBZCNLPGAZLLAAZ-UCQKPKSFSA-N
XLogP5.23
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 18835957
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835929
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6535136
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6533016
[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 2010438
[(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
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
CID 18835867
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836008

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate (CID 18835930) is [2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate is CCOc1ccc2c(c1)O/C(=C\c1cccc(OCC)c1OC(=O)c1cccc([N+](=O)[O-])c1)C2=O.
What is the InChIKey of [2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate?
The InChIKey is BZCNLPGAZLLAAZ-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H21NO8/c1-3-32-19-11-12-20-22(15-19)34-23(24(20)28)14-16-7-6-10-21(33-4-2)25(16)35-26(29)17-8-5-9-18(13-17)27(30)31/h5-15H,3-4H2,1-2H3/b23-14-.
What are the key properties of [2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate?
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate has a molecular weight of 475.45 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 18835930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).