[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate

C22H12ClNO6 — CID 4551297

IUPAC[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1cccc(Cl)c1)C2=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H12ClNO6/c23-15-5-1-3-13(9-15)10-20-21(25)18-8-7-17(12-19(18)30-20)29-22(26)14-4-2-6-16(11-14)24(27)28/h1-12H
InChIKeyHYMPXFRLBAEABN-UHFFFAOYSA-N
MW421.79 g/mol
LogP5.08
Rot. Bonds4

About [2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate

[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate (PubChem CID 4551297) has the molecular formula C22H12ClNO6 and a molecular weight of 421.79 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
PubChem CID4551297
Molecular FormulaC22H12ClNO6
Molecular Weight421.79 g/mol
Exact Mass421.04
IUPAC Name[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1cccc(Cl)c1)C2=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H12ClNO6/c23-15-5-1-3-13(9-15)10-20-21(25)18-8-7-17(12-19(18)30-20)29-22(26)14-4-2-6-16(11-14)24(27)28/h1-12H
InChIKeyHYMPXFRLBAEABN-UHFFFAOYSA-N
XLogP5.08
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.79
LogP ≤ 55.08
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'}, {'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)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811
[(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)-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
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835929
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The IUPAC name of [2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate (CID 4551297) is [2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The canonical SMILES for [2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate is O=C(Oc1ccc2c(c1)OC(=Cc1cccc(Cl)c1)C2=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The InChIKey is HYMPXFRLBAEABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClNO6/c23-15-5-1-3-13(9-15)10-20-21(25)18-8-7-17(12-19(18)30-20)29-22(26)14-4-2-6-16(11-14)24(27)28/h1-12H.
What are the key properties of [2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate has a molecular weight of 421.79 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate is sourced from PubChem (CID 4551297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).