N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide

C23H20N2O5 — CID 3888570

IUPACN-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C23H20N2O5/c1-15-9-11-17(12-10-15)22(26)16(2)30-21-8-4-6-19(14-21)24-23(27)18-5-3-7-20(13-18)25(28)29/h3-14,16H,1-2H3,(H,24,27)
InChIKeyWQOUHNDSULXKBN-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.81
Rot. Bonds7

About N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide

N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide (PubChem CID 3888570) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
PubChem CID3888570
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC NameN-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C23H20N2O5/c1-15-9-11-17(12-10-15)22(26)16(2)30-21-8-4-6-19(14-21)24-23(27)18-5-3-7-20(13-18)25(28)29/h3-14,16H,1-2H3,(H,24,27)
InChIKeyWQOUHNDSULXKBN-UHFFFAOYSA-N
XLogP4.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 41065885
N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide
CID 19645011
N-[3-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 977194
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
3-methoxy-N-[3-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 1218490
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide
CID 43877491
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
4-bromo-N-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 1218528
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide (CID 3888570) is N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide is Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1.
What is the InChIKey of N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide?
The InChIKey is WQOUHNDSULXKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-15-9-11-17(12-10-15)22(26)16(2)30-21-8-4-6-19(14-21)24-23(27)18-5-3-7-20(13-18)25(28)29/h3-14,16H,1-2H3,(H,24,27).
What are the key properties of N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide?
N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide has a molecular weight of 404.42 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide is sourced from PubChem (CID 3888570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).