1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid

C22H20NO8P — CID 87705770

IUPAC1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid
SMILESO=C(OCP(=O)(O)OC(Cc1ccccc1)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20NO8P/c24-22(30-20-13-11-19(12-14-20)23(25)26)29-16-32(27,28)31-21(18-9-5-2-6-10-18)15-17-7-3-1-4-8-17/h1-14,21H,15-16H2,(H,27,28)
InChIKeyNKSGMTSLNQPGJT-UHFFFAOYSA-N
MW457.38 g/mol
LogP5.25
Rot. Bonds9

About 1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid

1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid (PubChem CID 87705770) has the molecular formula C22H20NO8P and a molecular weight of 457.38 g/mol. Its IUPAC name is 1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid.

Molecular Properties

Compound Name1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid
PubChem CID87705770
Molecular FormulaC22H20NO8P
Molecular Weight457.38 g/mol
Exact Mass457.09
IUPAC Name1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid
SMILESO=C(OCP(=O)(O)OC(Cc1ccccc1)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20NO8P/c24-22(30-20-13-11-19(12-14-20)23(25)26)29-16-32(27,28)31-21(18-9-5-2-6-10-18)15-17-7-3-1-4-8-17/h1-14,21H,15-16H2,(H,27,28)
InChIKeyNKSGMTSLNQPGJT-UHFFFAOYSA-N
XLogP5.25
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316
1,2-diphenylethoxy(hydroxymethyl)phosphinic acid
CID 87705885
bis(4-nitrophenyl) (2R)-2-benzylbutanedioate
CID 15816859
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid
CID 69115443
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid?
The IUPAC name of 1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid (CID 87705770) is 1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid.
What is the SMILES notation for 1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid?
The canonical SMILES for 1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid is O=C(OCP(=O)(O)OC(Cc1ccccc1)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid?
The InChIKey is NKSGMTSLNQPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO8P/c24-22(30-20-13-11-19(12-14-20)23(25)26)29-16-32(27,28)31-21(18-9-5-2-6-10-18)15-17-7-3-1-4-8-17/h1-14,21H,15-16H2,(H,27,28).
What are the key properties of 1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid?
1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid has a molecular weight of 457.38 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid is sourced from PubChem (CID 87705770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).