4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide

C17H18N2O4 — CID 2089317

IUPAC4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide
SMILESCc1ccc(C(C)C)cc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-10(2)12-5-4-11(3)16(9-12)23-15-7-6-13(17(18)20)8-14(15)19(21)22/h4-10H,1-3H3,(H2,18,20)
InChIKeyIRCHOUWAGODSIE-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.92
Rot. Bonds5

About 4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide

4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide (PubChem CID 2089317) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide
PubChem CID2089317
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide
SMILESCc1ccc(C(C)C)cc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-10(2)12-5-4-11(3)16(9-12)23-15-7-6-13(17(18)20)8-14(15)19(21)22/h4-10H,1-3H3,(H2,18,20)
InChIKeyIRCHOUWAGODSIE-UHFFFAOYSA-N
XLogP3.92
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Benzamide, 4-methoxy-3-nitro-
CID 82603
4-Methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]benzaldehyde
CID 673671
1-[4-Methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone
CID 2500369
4-Methoxy-3-nitrophenyl phenyl ketone
CID 3600181
1,2-Bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-ethoxy-N-(2-ethoxyphenyl)-3-nitrobenzamide
CID 833818
1-{4-[4-(4-Methyl-benzoyl)-2-nitro-phenoxy]-phenyl}-propan-1-one
CID 1125999
1-{4-[4-(3,4-Dimethyl-benzoyl)-2-nitro-phenoxy]-phenyl}-ethanone
CID 1126001
2-(4-Methylphenoxy)-3,5-dinitrobenzamide
CID 1734089
4-(4-Chloro-2-methylphenoxy)-3-nitrobenzamide
CID 2084491
4-(4-Methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide
CID 2089314
4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide
CID 2296131

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide?
The IUPAC name of 4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide (CID 2089317) is 4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide.
What is the SMILES notation for 4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide?
The canonical SMILES for 4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide is Cc1ccc(C(C)C)cc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide?
The InChIKey is IRCHOUWAGODSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10(2)12-5-4-11(3)16(9-12)23-15-7-6-13(17(18)20)8-14(15)19(21)22/h4-10H,1-3H3,(H2,18,20).
What are the key properties of 4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide?
4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide is sourced from PubChem (CID 2089317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).