[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

C34H28N4O11P2 — CID 102290868

IUPAC[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
SMILESO=c1nc(/C=C/c2ccc(P(=O)(O)OCc3ccccc3[N+](=O)[O-])cc2)cc(/C=C/c2ccc(P(=O)(O)OCc3ccccc3[N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C34H28N4O11P2/c39-34-35-28(15-9-24-11-17-30(18-12-24)50(44,45)48-22-26-5-1-3-7-32(26)37(40)41)21-29(36-34)16-10-25-13-19-31(20-14-25)51(46,47)49-23-27-6-2-4-8-33(27)38(42)43/h1-21H,22-23H2,(H,44,45)(H,46,47)(H,35,36,39)/b15-9+,16-10+
InChIKeyRKUNIAAXYBTNQS-KAVGSWPWSA-N
MW730.56 g/mol
LogP5.98
Rot. Bonds14

About [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

[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 (PubChem CID 102290868) has the molecular formula C34H28N4O11P2 and a molecular weight of 730.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID102290868
Molecular FormulaC34H28N4O11P2
Molecular Weight730.56 g/mol
Exact Mass730.12
IUPAC Name[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
SMILESO=c1nc(/C=C/c2ccc(P(=O)(O)OCc3ccccc3[N+](=O)[O-])cc2)cc(/C=C/c2ccc(P(=O)(O)OCc3ccccc3[N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C34H28N4O11P2/c39-34-35-28(15-9-24-11-17-30(18-12-24)50(44,45)48-22-26-5-1-3-7-32(26)37(40)41)21-29(36-34)16-10-25-13-19-31(20-14-25)51(46,47)49-23-27-6-2-4-8-33(27)38(42)43/h1-21H,22-23H2,(H,44,45)(H,46,47)(H,35,36,39)/b15-9+,16-10+
InChIKeyRKUNIAAXYBTNQS-KAVGSWPWSA-N
XLogP5.98
TPSA225.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.56
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-1H-pyrimidin-2-one
CID 136809878
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
6-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-2-one
CID 92971867
bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one
CID 144525880
4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 2986701
1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(2-nitrophenyl)methoxy]phenyl]ethenyl]benzene
CID 58864026
4-hydroxy-3-[(2-nitrophenyl)methoxy]benzaldehyde
CID 158803973
2-(2-nitrophenyl)ethyl hydrogen phosphate
CID 173144888
3-[(2-nitrophenyl)methoxy]naphthalen-1-ol
CID 70222536
4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126337834
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
2-[2-[(2-nitrophenyl)methoxy]phenoxy]acetaldehyde
CID 11500210

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=c1nc(/C=C/c2ccc(P(=O)(O)OCc3ccccc3[N+](=O)[O-])cc2)cc(/C=C/c2ccc(P(=O)(O)OCc3ccccc3[N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of [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?
The InChIKey is RKUNIAAXYBTNQS-KAVGSWPWSA-N. The full InChI is InChI=1S/C34H28N4O11P2/c39-34-35-28(15-9-24-11-17-30(18-12-24)50(44,45)48-22-26-5-1-3-7-32(26)37(40)41)21-29(36-34)16-10-25-13-19-31(20-14-25)51(46,47)49-23-27-6-2-4-8-33(27)38(42)43/h1-21H,22-23H2,(H,44,45)(H,46,47)(H,35,36,39)/b15-9+,16-10+.
What are the key properties of [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?
[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 has a molecular weight of 730.56 g/mol, XLogP of 5.98, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 102290868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).