bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one

C34H31N4O17P — CID 144525880

IUPACbis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one
SMILESO=C1OC(CCO)C(OCc2ccccc2[N+](=O)[O-])=C1OCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1COP(=O)(O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O9.C14H13N2O8P/c23-10-9-17-18(29-11-13-5-1-3-7-15(13)21(25)26)19(20(24)31-17)30-12-14-6-2-4-8-16(14)22(27)28;17-15(18)13-7-3-1-5-11(13)9-23-25(21,22)24-10-12-6-2-4-8-14(12)16(19)20/h1-8,17,23H,9-12H2;1-8H,9-10H2,(H,21,22)
InChIKeyWQHUATFSUMIGSY-UHFFFAOYSA-N
MW798.61 g/mol
LogP6.09
Rot. Bonds18

About bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one

bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one (PubChem CID 144525880) has the molecular formula C34H31N4O17P and a molecular weight of 798.61 g/mol. Its IUPAC name is bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one.

Molecular Properties

Compound Namebis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one
PubChem CID144525880
Molecular FormulaC34H31N4O17P
Molecular Weight798.61 g/mol
Exact Mass798.14
IUPAC Namebis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one
SMILESO=C1OC(CCO)C(OCc2ccccc2[N+](=O)[O-])=C1OCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1COP(=O)(O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O9.C14H13N2O8P/c23-10-9-17-18(29-11-13-5-1-3-7-15(13)21(25)26)19(20(24)31-17)30-12-14-6-2-4-8-16(14)22(27)28;17-15(18)13-7-3-1-5-11(13)9-23-25(21,22)24-10-12-6-2-4-8-14(12)16(19)20/h1-8,17,23H,9-12H2;1-8H,9-10H2,(H,21,22)
InChIKeyWQHUATFSUMIGSY-UHFFFAOYSA-N
XLogP6.09
TPSA293.31 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.61
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid
CID 144525890
2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891831
2-[2-[(2-nitrophenyl)methoxy]phenoxy]acetaldehyde
CID 11500210
[4-[(E)-2-[4-[(E)-2-[4-[hydroxy-[(2-nitrophenyl)methoxy]phosphoryl]phenyl]ethenyl]-2-oxo-1H-pyrimidin-6-yl]ethenyl]phenyl]-[(2-nitrophenyl)methoxy]phosphinic acid
CID 102290868
2-(2-nitrophenyl)ethyl hydrogen phosphate
CID 173144888
2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one
CID 54320407
[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate
CID 78056531
(2-nitrophenyl)methanol
CID 11923
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494

Frequently Asked Questions

What is the IUPAC name of bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one?
The IUPAC name of bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one (CID 144525880) is bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one.
What is the SMILES notation for bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one?
The canonical SMILES for bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one is O=C1OC(CCO)C(OCc2ccccc2[N+](=O)[O-])=C1OCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1COP(=O)(O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one?
The InChIKey is WQHUATFSUMIGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O9.C14H13N2O8P/c23-10-9-17-18(29-11-13-5-1-3-7-15(13)21(25)26)19(20(24)31-17)30-12-14-6-2-4-8-16(14)22(27)28;17-15(18)13-7-3-1-5-11(13)9-23-25(21,22)24-10-12-6-2-4-8-14(12)16(19)20/h1-8,17,23H,9-12H2;1-8H,9-10H2,(H,21,22).
What are the key properties of bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one?
bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one has a molecular weight of 798.61 g/mol, XLogP of 6.09, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one is sourced from PubChem (CID 144525880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).