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

C23H20N2O5 — CID 19645011

IUPACN-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide
SMILESCc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20N2O5/c1-15-10-12-17(13-11-15)22(26)16(2)30-19-7-5-6-18(14-19)24-23(27)20-8-3-4-9-21(20)25(28)29/h3-14,16H,1-2H3,(H,24,27)
InChIKeySBVCMUYANGHKNR-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.81
Rot. Bonds7

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

N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide (PubChem CID 19645011) 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]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide
PubChem CID19645011
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC NameN-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide
SMILESCc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20N2O5/c1-15-10-12-17(13-11-15)22(26)16(2)30-19-7-5-6-18(14-19)24-23(27)20-8-3-4-9-21(20)25(28)29/h3-14,16H,1-2H3,(H,24,27)
InChIKeySBVCMUYANGHKNR-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'}

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Related Compounds

2-nitro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154668
N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 3888570
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-[3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-2-methylbenzamide
CID 19645063
N-[3-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-methylbenzamide
CID 5065918
2-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide
CID 7980882
N-[3-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 977194
N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide
CID 3093435
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
2-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 17085980
2-nitro-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142104
4-bromo-N-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 1218528

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide?
The IUPAC name of N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide (CID 19645011) is N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide is Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccccc3[N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide?
The InChIKey is SBVCMUYANGHKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-15-10-12-17(13-11-15)22(26)16(2)30-19-7-5-6-18(14-19)24-23(27)20-8-3-4-9-21(20)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]-2-nitrobenzamide?
N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-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]-2-nitrobenzamide is sourced from PubChem (CID 19645011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).