1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol

C32H42FN3O11 — CID 159906782

IUPAC1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol
SMILESC1CCOC1.C[C@@H](O)C[C@@H](C)O.C[C@H](C[C@@H](C)Oc1ccccc1[N+](=O)[O-])Oc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C17H18N2O6.C6H4FNO2.C5H12O2.C4H8O/c1-12(24-16-9-5-3-7-14(16)18(20)21)11-13(2)25-17-10-6-4-8-15(17)19(22)23;7-5-3-1-2-4-6(5)8(9)10;1-4(6)3-5(2)7;1-2-4-5-3-1/h3-10,12-13H,11H2,1-2H3;1-4H;4-7H,3H2,1-2H3;1-4H2/t12-,13-;;4-,5-;/m1.1./s1
InChIKeyNWRDTBGMXZWASZ-GHNGDUORSA-N
MW663.70 g/mol
LogP6.80
Rot. Bonds11

About 1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol

1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol (PubChem CID 159906782) has the molecular formula C32H42FN3O11 and a molecular weight of 663.70 g/mol. Its IUPAC name is 1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol.

Molecular Properties

Compound Name1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol
PubChem CID159906782
Molecular FormulaC32H42FN3O11
Molecular Weight663.70 g/mol
Exact Mass663.28
IUPAC Name1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol
SMILESC1CCOC1.C[C@@H](O)C[C@@H](C)O.C[C@H](C[C@@H](C)Oc1ccccc1[N+](=O)[O-])Oc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C17H18N2O6.C6H4FNO2.C5H12O2.C4H8O/c1-12(24-16-9-5-3-7-14(16)18(20)21)11-13(2)25-17-10-6-4-8-15(17)19(22)23;7-5-3-1-2-4-6(5)8(9)10;1-4(6)3-5(2)7;1-2-4-5-3-1/h3-10,12-13H,11H2,1-2H3;1-4H;4-7H,3H2,1-2H3;1-4H2/t12-,13-;;4-,5-;/m1.1./s1
InChIKeyNWRDTBGMXZWASZ-GHNGDUORSA-N
XLogP6.80
TPSA197.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol?
The IUPAC name of 1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol (CID 159906782) is 1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol.
What is the SMILES notation for 1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol?
The canonical SMILES for 1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol is C1CCOC1.C[C@@H](O)C[C@@H](C)O.C[C@H](C[C@@H](C)Oc1ccccc1[N+](=O)[O-])Oc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1F.
What is the InChIKey of 1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol?
The InChIKey is NWRDTBGMXZWASZ-GHNGDUORSA-N. The full InChI is InChI=1S/C17H18N2O6.C6H4FNO2.C5H12O2.C4H8O/c1-12(24-16-9-5-3-7-14(16)18(20)21)11-13(2)25-17-10-6-4-8-15(17)19(22)23;7-5-3-1-2-4-6(5)8(9)10;1-4(6)3-5(2)7;1-2-4-5-3-1/h3-10,12-13H,11H2,1-2H3;1-4H;4-7H,3H2,1-2H3;1-4H2/t12-,13-;;4-,5-;/m1.1./s1.
What are the key properties of 1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol?
1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol has a molecular weight of 663.70 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol is sourced from PubChem (CID 159906782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).