methyl (4-nitrophenyl) 3-nonoxypropyl phosphate

C19H32NO7P — CID 130187496

IUPACmethyl (4-nitrophenyl) 3-nonoxypropyl phosphate
SMILESCCCCCCCCCOCCCOP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H32NO7P/c1-3-4-5-6-7-8-9-15-25-16-10-17-26-28(23,24-2)27-19-13-11-18(12-14-19)20(21)22/h11-14H,3-10,15-17H2,1-2H3
InChIKeyGJCRJYHRIATZGX-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.90
Rot. Bonds17

About methyl (4-nitrophenyl) 3-nonoxypropyl phosphate

methyl (4-nitrophenyl) 3-nonoxypropyl phosphate (PubChem CID 130187496) has the molecular formula C19H32NO7P and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl (4-nitrophenyl) 3-nonoxypropyl phosphate.

Molecular Properties

Compound Namemethyl (4-nitrophenyl) 3-nonoxypropyl phosphate
PubChem CID130187496
Molecular FormulaC19H32NO7P
Molecular Weight417.44 g/mol
Exact Mass417.19
IUPAC Namemethyl (4-nitrophenyl) 3-nonoxypropyl phosphate
SMILESCCCCCCCCCOCCCOP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H32NO7P/c1-3-4-5-6-7-8-9-15-25-16-10-17-26-28(23,24-2)27-19-13-11-18(12-14-19)20(21)22/h11-14H,3-10,15-17H2,1-2H3
InChIKeyGJCRJYHRIATZGX-UHFFFAOYSA-N
XLogP5.90
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

didecyl (4-nitrophenyl) phosphate
CID 71347067
1-nitro-4-octadecoxybenzene
CID 4258205
bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
CID 163260181
6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid
CID 101050771
4-nitrophenol;1-nonoxynonane
CID 69294501
(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
CID 71409695
didodecyl (4-methylphenyl) phosphate
CID 22637276
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
tris(3-pentadecoxypropyl) phosphate
CID 126525532
hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
methyl (4-nitrophenyl) propan-2-yl phosphate
CID 71452799

Frequently Asked Questions

What is the IUPAC name of methyl (4-nitrophenyl) 3-nonoxypropyl phosphate?
The IUPAC name of methyl (4-nitrophenyl) 3-nonoxypropyl phosphate (CID 130187496) is methyl (4-nitrophenyl) 3-nonoxypropyl phosphate.
What is the SMILES notation for methyl (4-nitrophenyl) 3-nonoxypropyl phosphate?
The canonical SMILES for methyl (4-nitrophenyl) 3-nonoxypropyl phosphate is CCCCCCCCCOCCCOP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (4-nitrophenyl) 3-nonoxypropyl phosphate?
The InChIKey is GJCRJYHRIATZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO7P/c1-3-4-5-6-7-8-9-15-25-16-10-17-26-28(23,24-2)27-19-13-11-18(12-14-19)20(21)22/h11-14H,3-10,15-17H2,1-2H3.
What are the key properties of methyl (4-nitrophenyl) 3-nonoxypropyl phosphate?
methyl (4-nitrophenyl) 3-nonoxypropyl phosphate has a molecular weight of 417.44 g/mol, XLogP of 5.90, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-nitrophenyl) 3-nonoxypropyl phosphate is sourced from PubChem (CID 130187496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).