[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate

C20H22N2O7 — CID 7147870

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C20H22N2O7/c1-14-5-8-16(9-6-14)28-11-3-4-20(24)29-13-19(23)21-17-10-7-15(22(25)26)12-18(17)27-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)
InChIKeyFOBFTEQMOYOUIF-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.25
Rot. Bonds10

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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate (PubChem CID 7147870) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
PubChem CID7147870
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C20H22N2O7/c1-14-5-8-16(9-6-14)28-11-3-4-20(24)29-13-19(23)21-17-10-7-15(22(25)26)12-18(17)27-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)
InChIKeyFOBFTEQMOYOUIF-UHFFFAOYSA-N
XLogP3.25
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997982
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147988
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
CID 7984528
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18228125
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147705
N-(2-methoxy-4-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 2954646

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate (CID 7147870) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The InChIKey is FOBFTEQMOYOUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-14-5-8-16(9-6-14)28-11-3-4-20(24)29-13-19(23)21-17-10-7-15(22(25)26)12-18(17)27-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate has a molecular weight of 402.40 g/mol, XLogP of 3.25, 10 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] 4-(4-methylphenoxy)butanoate is sourced from PubChem (CID 7147870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).