N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C19H21N3O7 — CID 17050385

IUPACN-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCOc1c([N+](=O)[O-])cc(NC(=O)COc2cc(C)ccc2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O7/c1-11(2)14-6-5-12(3)7-17(14)29-10-18(23)20-13-8-15(21(24)25)19(28-4)16(9-13)22(26)27/h5-9,11H,10H2,1-4H3,(H,20,23)
InChIKeyVDZKZZORYHTISM-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.96
Rot. Bonds8

About N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 17050385) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID17050385
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC NameN-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCOc1c([N+](=O)[O-])cc(NC(=O)COc2cc(C)ccc2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O7/c1-11(2)14-6-5-12(3)7-17(14)29-10-18(23)20-13-8-15(21(24)25)19(28-4)16(9-13)22(26)27/h5-9,11H,10H2,1-4H3,(H,20,23)
InChIKeyVDZKZZORYHTISM-UHFFFAOYSA-N
XLogP3.96
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.96
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

N-(4-methoxy-3-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17101923
N-(3,5-dimethoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 26218545
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-(2-nitrophenoxy)acetohydrazide
CID 4931287
N-(3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 682181
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924638
2-(4-bromophenoxy)-N-(4-methoxy-3,5-dinitrophenyl)acetamide
CID 17050066
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 8519000
methyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 4787643
(2R)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
CID 9206084
N-(3-bromophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1181239
N-(4-bromo-3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1325958
N-(4-cyanophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 921044

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 17050385) is N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is COc1c([N+](=O)[O-])cc(NC(=O)COc2cc(C)ccc2C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is VDZKZZORYHTISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-11(2)14-6-5-12(3)7-17(14)29-10-18(23)20-13-8-15(21(24)25)19(28-4)16(9-13)22(26)27/h5-9,11H,10H2,1-4H3,(H,20,23).
What are the key properties of N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 403.39 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3,5-dinitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 17050385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).