[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate

C20H13NO8 — CID 5219766

IUPAC[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C20H13NO8/c22-17(12-28-19(23)14-3-7-15(8-4-14)21(25)26)13-5-9-16(10-6-13)29-20(24)18-2-1-11-27-18/h1-11H,12H2
InChIKeyBGXFSVQEDGOPJE-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.45
Rot. Bonds7

About [4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate

[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate (PubChem CID 5219766) has the molecular formula C20H13NO8 and a molecular weight of 395.32 g/mol. Its IUPAC name is [4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
PubChem CID5219766
Molecular FormulaC20H13NO8
Molecular Weight395.32 g/mol
Exact Mass395.06
IUPAC Name[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C20H13NO8/c22-17(12-28-19(23)14-3-7-15(8-4-14)21(25)26)13-5-9-16(10-6-13)29-20(24)18-2-1-11-27-18/h1-11H,12H2
InChIKeyBGXFSVQEDGOPJE-UHFFFAOYSA-N
XLogP3.45
TPSA125.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
[2-(4-acetyloxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 3549014
[4-[2-(3-methoxybenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 1218467
[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 2185288
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
(4-nitrophenyl)methyl furan-2-carboxylate
CID 930641
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19646158
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
(4-pentoxycarbonylphenyl) furan-2-carboxylate
CID 4024442

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate (CID 5219766) is [4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of [4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate?
The InChIKey is BGXFSVQEDGOPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO8/c22-17(12-28-19(23)14-3-7-15(8-4-14)21(25)26)13-5-9-16(10-6-13)29-20(24)18-2-1-11-27-18/h1-11H,12H2.
What are the key properties of [4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate?
[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate has a molecular weight of 395.32 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 5219766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).