(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate

C24H15NO6 — CID 5033383

IUPAC(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=CC=Cc1ccccc1)C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H15NO6/c26-23-20-14-13-19(30-24(27)17-9-11-18(12-10-17)25(28)29)15-22(20)31-21(23)8-4-7-16-5-2-1-3-6-16/h1-15H
InChIKeyATFLMTPSCXDMKD-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.99
Rot. Bonds5

About (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate

(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate (PubChem CID 5033383) has the molecular formula C24H15NO6 and a molecular weight of 413.39 g/mol. Its IUPAC name is (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate
PubChem CID5033383
Molecular FormulaC24H15NO6
Molecular Weight413.39 g/mol
Exact Mass413.09
IUPAC Name(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=CC=Cc1ccccc1)C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H15NO6/c26-23-20-14-13-19(30-24(27)17-9-11-18(12-10-17)25(28)29)15-22(20)31-21(23)8-4-7-16-5-2-1-3-6-16/h1-15H
InChIKeyATFLMTPSCXDMKD-UHFFFAOYSA-N
XLogP4.99
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.99
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

[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684
[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 19260877
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
CID 4297532
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 3967359
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890
[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
(2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2009356
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 4729628
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393

Frequently Asked Questions

What is the IUPAC name of (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate?
The IUPAC name of (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate (CID 5033383) is (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate.
What is the SMILES notation for (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate?
The canonical SMILES for (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate is O=C(Oc1ccc2c(c1)OC(=CC=Cc1ccccc1)C2=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate?
The InChIKey is ATFLMTPSCXDMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO6/c26-23-20-14-13-19(30-24(27)17-9-11-18(12-10-17)25(28)29)15-22(20)31-21(23)8-4-7-16-5-2-1-3-6-16/h1-15H.
What are the key properties of (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate?
(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate has a molecular weight of 413.39 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate is sourced from PubChem (CID 5033383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).