[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate

C19H18Cl2N2O7 — CID 41117332

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESCOc1cc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18Cl2N2O7/c1-10-6-15(23(26)27)17(28-3)8-14(10)22-18(24)9-29-19(25)11(2)30-16-5-4-12(20)7-13(16)21/h4-8,11H,9H2,1-3H3,(H,22,24)/t11-/m1/s1
InChIKeyPYXSMYYHUWIIFT-LLVKDONJSA-N
MW457.27 g/mol
LogP4.17
Rot. Bonds8

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 41117332) has the molecular formula C19H18Cl2N2O7 and a molecular weight of 457.27 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID41117332
Molecular FormulaC19H18Cl2N2O7
Molecular Weight457.27 g/mol
Exact Mass456.05
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESCOc1cc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18Cl2N2O7/c1-10-6-15(23(26)27)17(28-3)8-14(10)22-18(24)9-29-19(25)11(2)30-16-5-4-12(20)7-13(16)21/h4-8,11H,9H2,1-3H3,(H,22,24)/t11-/m1/s1
InChIKeyPYXSMYYHUWIIFT-LLVKDONJSA-N
XLogP4.17
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.27
LogP ≤ 54.17
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'}

Analyze [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate with MolForge

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Related Compounds

[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862700
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862687
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571841
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 2927512
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1322745
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773052
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 23764450
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867717
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872987
[2-(2,4-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872967
[2-(methylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862401

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate (CID 41117332) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate is COc1cc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is PYXSMYYHUWIIFT-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18Cl2N2O7/c1-10-6-15(23(26)27)17(28-3)8-14(10)22-18(24)9-29-19(25)11(2)30-16-5-4-12(20)7-13(16)21/h4-8,11H,9H2,1-3H3,(H,22,24)/t11-/m1/s1.
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 457.27 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 41117332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).