[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate

C18H18N2O7 — CID 7853568

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)COc1cccc(C)c1
InChIInChI=1S/C18H18N2O7/c1-12-4-3-5-14(8-12)26-11-18(22)27-10-17(21)19-15-7-6-13(20(23)24)9-16(15)25-2/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyBTMYZKPDWUJLCT-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.47
Rot. Bonds8

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate (PubChem CID 7853568) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
PubChem CID7853568
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)COc1cccc(C)c1
InChIInChI=1S/C18H18N2O7/c1-12-4-3-5-14(8-12)26-11-18(22)27-10-17(21)19-15-7-6-13(20(23)24)9-16(15)25-2/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyBTMYZKPDWUJLCT-UHFFFAOYSA-N
XLogP2.47
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.47
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-5-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853551
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997982
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147988
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528067
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853375
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 2600352
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
N-[2-(2-methoxyethoxy)-4-methylphenyl]-2-(3-nitrophenoxy)acetamide
CID 55890710
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate (CID 7853568) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)COc1cccc(C)c1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The InChIKey is BTMYZKPDWUJLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-12-4-3-5-14(8-12)26-11-18(22)27-10-17(21)19-15-7-6-13(20(23)24)9-16(15)25-2/h3-9H,10-11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate has a molecular weight of 374.35 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 7853568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).