(4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate

C20H26NO8P — CID 141187337

IUPAC(4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(OCC2CCC3OC3C2)OCC2CCC3OC3C2)cc1
InChIInChI=1S/C20H26NO8P/c22-21(23)15-3-5-16(6-4-15)29-30(24,25-11-13-1-7-17-19(9-13)27-17)26-12-14-2-8-18-20(10-14)28-18/h3-6,13-14,17-20H,1-2,7-12H2
InChIKeyUHOXKHMIBYCHRN-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.25
Rot. Bonds9

About (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate

(4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate (PubChem CID 141187337) has the molecular formula C20H26NO8P and a molecular weight of 439.40 g/mol. Its IUPAC name is (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate.

Molecular Properties

Compound Name(4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate
PubChem CID141187337
Molecular FormulaC20H26NO8P
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC Name(4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(OCC2CCC3OC3C2)OCC2CCC3OC3C2)cc1
InChIInChI=1S/C20H26NO8P/c22-21(23)15-3-5-16(6-4-15)29-30(24,25-11-13-1-7-17-19(9-13)27-17)26-12-14-2-8-18-20(10-14)28-18/h3-6,13-14,17-20H,1-2,7-12H2
InChIKeyUHOXKHMIBYCHRN-UHFFFAOYSA-N
XLogP4.25
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate with MolForge

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

Launch Full Analysis

Related Compounds

cis-(1R,3S)-3-[(4-nitrophenoxy)methyl]cyclopentan-1-amine
CID 11962957
propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 163215141
chloro bis(4-nitrophenyl) phosphate
CID 141011401
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
didecyl (4-nitrophenyl) phosphate
CID 71347067
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
CID 69137536
(4-nitrophenyl) phosphate
CID 4686862
sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23666380
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
methyl (4-nitrophenyl) propan-2-yl phosphate
CID 71452799
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate?
The IUPAC name of (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate (CID 141187337) is (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate.
What is the SMILES notation for (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate?
The canonical SMILES for (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate is O=[N+]([O-])c1ccc(OP(=O)(OCC2CCC3OC3C2)OCC2CCC3OC3C2)cc1.
What is the InChIKey of (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate?
The InChIKey is UHOXKHMIBYCHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO8P/c22-21(23)15-3-5-16(6-4-15)29-30(24,25-11-13-1-7-17-19(9-13)27-17)26-12-14-2-8-18-20(10-14)28-18/h3-6,13-14,17-20H,1-2,7-12H2.
What are the key properties of (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate?
(4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate has a molecular weight of 439.40 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) phosphate is sourced from PubChem (CID 141187337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).