(2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide

C14H20NO6P — CID 68574132

IUPAC(2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCC[C@@H]1CCO[P@@](=O)(Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C14H20NO6P/c1-2-3-4-5-13-10-11-19-22(18,20-13)21-14-8-6-12(7-9-14)15(16)17/h6-9,13H,2-5,10-11H2,1H3/t13-,22-/m1/s1
InChIKeyKJNSEFQJLYEOJN-MCMMXHMISA-N
MW329.29 g/mol
LogP4.47
Rot. Bonds7

About (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide

(2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 68574132) has the molecular formula C14H20NO6P and a molecular weight of 329.29 g/mol. Its IUPAC name is (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name(2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID68574132
Molecular FormulaC14H20NO6P
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Name(2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCC[C@@H]1CCO[P@@](=O)(Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C14H20NO6P/c1-2-3-4-5-13-10-11-19-22(18,20-13)21-14-8-6-12(7-9-14)15(16)17/h6-9,13H,2-5,10-11H2,1H3/t13-,22-/m1/s1
InChIKeyKJNSEFQJLYEOJN-MCMMXHMISA-N
XLogP4.47
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 68574132) is (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide is CCCCC[C@@H]1CCO[P@@](=O)(Oc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is KJNSEFQJLYEOJN-MCMMXHMISA-N. The full InChI is InChI=1S/C14H20NO6P/c1-2-3-4-5-13-10-11-19-22(18,20-13)21-14-8-6-12(7-9-14)15(16)17/h6-9,13H,2-5,10-11H2,1H3/t13-,22-/m1/s1.
What are the key properties of (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide?
(2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 329.29 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 68574132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).