[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate

C22H18N2O6 — CID 7229241

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C22H18N2O6/c1-29-20-12-11-16(24(27)28)13-19(20)23-21(25)14-30-22(26)18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,23,25)
InChIKeyKKPUGBWPRGDOFB-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.07
Rot. Bonds7

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate (PubChem CID 7229241) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
PubChem CID7229241
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C22H18N2O6/c1-29-20-12-11-16(24(27)28)13-19(20)23-21(25)14-30-22(26)18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,23,25)
InChIKeyKKPUGBWPRGDOFB-UHFFFAOYSA-N
XLogP4.07
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.07
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-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328
[2-(2-methoxyanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7554634
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
2-(2-chloro-4-phenylphenoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7653192
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23913495
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013183

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate (CID 7229241) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate?
The InChIKey is KKPUGBWPRGDOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-20-12-11-16(24(27)28)13-19(20)23-21(25)14-30-22(26)18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,23,25).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate has a molecular weight of 406.39 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate is sourced from PubChem (CID 7229241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).