[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate

C17H11NO7 — CID 71473178

IUPAC[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(OC(C(=O)c1ccco1)c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11NO7/c19-15(13-3-1-9-23-13)16(14-4-2-10-24-14)25-17(20)11-5-7-12(8-6-11)18(21)22/h1-10,16H
InChIKeyORSKHNXOKMCVNH-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.56
Rot. Bonds6

About [1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate

[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 71473178) has the molecular formula C17H11NO7 and a molecular weight of 341.28 g/mol. Its IUPAC name is [1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate
PubChem CID71473178
Molecular FormulaC17H11NO7
Molecular Weight341.28 g/mol
Exact Mass341.05
IUPAC Name[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(OC(C(=O)c1ccco1)c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11NO7/c19-15(13-3-1-9-23-13)16(14-4-2-10-24-14)25-17(20)11-5-7-12(8-6-11)18(21)22/h1-10,16H
InChIKeyORSKHNXOKMCVNH-UHFFFAOYSA-N
XLogP3.56
TPSA112.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1,2-bis(furan-2-yl)-2-oxoethyl] 4-chlorobenzoate
CID 28923982
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate
CID 139246576
(4-nitrophenyl)methyl furan-2-carboxylate
CID 930641
[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 5219766
[(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate
CID 46210820
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
N-[1-(4-nitrophenyl)ethylideneamino]furan-2-carboxamide
CID 760185
N-[3-[(4-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 1333464
[(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate
CID 23659682

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate (CID 71473178) is [1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate is O=C(OC(C(=O)c1ccco1)c1ccco1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is ORSKHNXOKMCVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO7/c19-15(13-3-1-9-23-13)16(14-4-2-10-24-14)25-17(20)11-5-7-12(8-6-11)18(21)22/h1-10,16H.
What are the key properties of [1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate?
[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 341.28 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 71473178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).