1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene

C22H37ClNO5P — CID 22501461

IUPAC1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene
SMILESCCCCCCCCCCCCCCCCOP(=O)(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H37ClNO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-30(23,27)29-22-18-16-21(17-19-22)24(25)26/h16-19H,2-15,20H2,1H3
InChIKeyACYPSGRTKOTMFB-UHFFFAOYSA-N
MW461.97 g/mol
LogP8.82
Rot. Bonds19

About 1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene

1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene (PubChem CID 22501461) has the molecular formula C22H37ClNO5P and a molecular weight of 461.97 g/mol. Its IUPAC name is 1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene.

Molecular Properties

Compound Name1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene
PubChem CID22501461
Molecular FormulaC22H37ClNO5P
Molecular Weight461.97 g/mol
Exact Mass461.21
IUPAC Name1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene
SMILESCCCCCCCCCCCCCCCCOP(=O)(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H37ClNO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-30(23,27)29-22-18-16-21(17-19-22)24(25)26/h16-19H,2-15,20H2,1H3
InChIKeyACYPSGRTKOTMFB-UHFFFAOYSA-N
XLogP8.82
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene?
The IUPAC name of 1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene (CID 22501461) is 1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene.
What is the SMILES notation for 1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene?
The canonical SMILES for 1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene is CCCCCCCCCCCCCCCCOP(=O)(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene?
The InChIKey is ACYPSGRTKOTMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClNO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-30(23,27)29-22-18-16-21(17-19-22)24(25)26/h16-19H,2-15,20H2,1H3.
What are the key properties of 1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene?
1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene has a molecular weight of 461.97 g/mol, XLogP of 8.82, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene is sourced from PubChem (CID 22501461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).