[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate

C22H18N2O6 — CID 9140711

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(-c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O6/c25-21(23-18-8-10-19(11-9-18)24(27)28)14-30-22(26)15-29-20-12-6-17(7-13-20)16-4-2-1-3-5-16/h1-13H,14-15H2,(H,23,25)
InChIKeyDXGIDMKJIAGBAY-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.82
Rot. Bonds8

About [2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate

[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate (PubChem CID 9140711) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
PubChem CID9140711
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(-c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O6/c25-21(23-18-8-10-19(11-9-18)24(27)28)14-30-22(26)15-29-20-12-6-17(7-13-20)16-4-2-1-3-5-16/h1-13H,14-15H2,(H,23,25)
InChIKeyDXGIDMKJIAGBAY-UHFFFAOYSA-N
XLogP3.82
TPSA107.77 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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770418
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770548
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770703
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770488
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770386
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770587
4-[2-(4-nitroanilino)-2-oxoethoxy]-N-(4-nitrophenyl)benzamide
CID 10646566

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate (CID 9140711) is [2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate is O=C(COC(=O)COc1ccc(-c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate?
The InChIKey is DXGIDMKJIAGBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-21(23-18-8-10-19(11-9-18)24(27)28)14-30-22(26)15-29-20-12-6-17(7-13-20)16-4-2-1-3-5-16/h1-13H,14-15H2,(H,23,25).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate?
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate has a molecular weight of 406.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate is sourced from PubChem (CID 9140711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).