3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid

C22H18N2O6 — CID 69115443

IUPAC3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid
SMILESO=C(O)C(C(=O)OC(Cc1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C22H18N2O6/c25-21(26)20(18-12-11-17(14-23-18)24(28)29)22(27)30-19(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-12,14,19-20H,13H2,(H,25,26)
InChIKeyDTRMPJNZLKQQBR-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.69
Rot. Bonds8

About 3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid

3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid (PubChem CID 69115443) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid
PubChem CID69115443
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid
SMILESO=C(O)C(C(=O)OC(Cc1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C22H18N2O6/c25-21(26)20(18-12-11-17(14-23-18)24(28)29)22(27)30-19(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-12,14,19-20H,13H2,(H,25,26)
InChIKeyDTRMPJNZLKQQBR-UHFFFAOYSA-N
XLogP3.69
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316
benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate
CID 58762836
3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
CID 104572581
2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid
CID 70637765
3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
CID 118156200
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
2-(5-nitro-2-pyridinyl)-1-phenylethanamine
CID 55162185
1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid
CID 87705770
3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70444197
2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid
CID 141211626
3,4-dihydroxy-4-(5-nitro-2-pyridinyl)butanamide
CID 171899165

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid?
The IUPAC name of 3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid (CID 69115443) is 3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid is O=C(O)C(C(=O)OC(Cc1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid?
The InChIKey is DTRMPJNZLKQQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-21(26)20(18-12-11-17(14-23-18)24(28)29)22(27)30-19(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-12,14,19-20H,13H2,(H,25,26).
What are the key properties of 3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid?
3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid has a molecular weight of 406.39 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid is sourced from PubChem (CID 69115443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).