[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate

C18H18N2O7 — CID 7841631

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCOc1ccccc1
InChIInChI=1S/C18H18N2O7/c1-25-16-8-7-13(20(23)24)11-15(16)19-17(21)12-27-18(22)9-10-26-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyKERXJMBEEIXHKJ-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.55
Rot. Bonds9

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate (PubChem CID 7841631) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
PubChem CID7841631
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCOc1ccccc1
InChIInChI=1S/C18H18N2O7/c1-25-16-8-7-13(20(23)24)11-15(16)19-17(21)12-27-18(22)9-10-26-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyKERXJMBEEIXHKJ-UHFFFAOYSA-N
XLogP2.55
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.55
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'}

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Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853551
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528067
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7972585
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856573
N-(2-methoxy-5-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181026
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate (CID 7841631) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCOc1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate?
The InChIKey is KERXJMBEEIXHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-25-16-8-7-13(20(23)24)11-15(16)19-17(21)12-27-18(22)9-10-26-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,21).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate has a molecular weight of 374.35 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate is sourced from PubChem (CID 7841631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).