1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene

C16H24NO6P — CID 22406503

IUPAC1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccc(OCP(=O)(OC(C)C)OC(C)C)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H24NO6P/c1-12(2)22-24(20,23-13(3)4)11-21-16-8-6-15(7-9-16)10-14(5)17(18)19/h6-10,12-13H,11H2,1-5H3/b14-10+
InChIKeyVSWAGTJVVIPGPT-GXDHUFHOSA-N
MW357.34 g/mol
LogP4.70
Rot. Bonds9

About 1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene

1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 22406503) has the molecular formula C16H24NO6P and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID22406503
Molecular FormulaC16H24NO6P
Molecular Weight357.34 g/mol
Exact Mass357.13
IUPAC Name1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccc(OCP(=O)(OC(C)C)OC(C)C)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H24NO6P/c1-12(2)22-24(20,23-13(3)4)11-21-16-8-6-15(7-9-16)10-14(5)17(18)19/h6-10,12-13H,11H2,1-5H3/b14-10+
InChIKeyVSWAGTJVVIPGPT-GXDHUFHOSA-N
XLogP4.70
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
CID 94776304
[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate
CID 23199922
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate
CID 54235317
4-[(Z)-2-nitroprop-1-enyl]phenol
CID 5371883
1-(methoxymethyl)-4-(2-nitroprop-1-enyl)benzene
CID 77098903
2-nitroprop-1-enylbenzene
CID 12807
2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683
2-(2-methoxyethoxy)-5-[(E)-2-nitroprop-1-enyl]pyridine
CID 15067099
2-ethoxy-5-[(E)-2-nitroprop-1-enyl]pyridine
CID 15067101
N-[4-(2-nitroprop-1-enyl)phenyl]acetamide
CID 583179
1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996277

Frequently Asked Questions

What is the IUPAC name of 1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene (CID 22406503) is 1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene is C/C(=C\c1ccc(OCP(=O)(OC(C)C)OC(C)C)cc1)[N+](=O)[O-].
What is the InChIKey of 1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is VSWAGTJVVIPGPT-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H24NO6P/c1-12(2)22-24(20,23-13(3)4)11-21-16-8-6-15(7-9-16)10-14(5)17(18)19/h6-10,12-13H,11H2,1-5H3/b14-10+.
What are the key properties of 1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene?
1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 357.34 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 22406503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).