methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate

C18H20N2O5 — CID 102228543

IUPACmethyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate
SMILESCOC(=O)C(CO)(Nc1ccc(C)cc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C18H20N2O5/c1-12-4-7-14(8-5-12)18(11-21,17(22)25-3)19-15-9-6-13(2)10-16(15)20(23)24/h4-10,19,21H,11H2,1-3H3
InChIKeyFZJOJSWGJISHPZ-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.68
Rot. Bonds6

About methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate

methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate (PubChem CID 102228543) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate
PubChem CID102228543
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namemethyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate
SMILESCOC(=O)C(CO)(Nc1ccc(C)cc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C18H20N2O5/c1-12-4-7-14(8-5-12)18(11-21,17(22)25-3)19-15-9-6-13(2)10-16(15)20(23)24/h4-10,19,21H,11H2,1-3H3
InChIKeyFZJOJSWGJISHPZ-UHFFFAOYSA-N
XLogP2.68
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
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-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
CID 113336507
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate
CID 102228534
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate (CID 102228543) is methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate is COC(=O)C(CO)(Nc1ccc(C)cc1[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate?
The InChIKey is FZJOJSWGJISHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-4-7-14(8-5-12)18(11-21,17(22)25-3)19-15-9-6-13(2)10-16(15)20(23)24/h4-10,19,21H,11H2,1-3H3.
What are the key properties of methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate?
methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate has a molecular weight of 344.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate is sourced from PubChem (CID 102228543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).