N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide

C22H20N2O5 — CID 9370616

IUPACN-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide
SMILESCOc1ccc(C)cc1COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20N2O5/c1-15-6-11-21(28-2)17(12-15)14-29-20-9-7-18(8-10-20)23-22(25)16-4-3-5-19(13-16)24(26)27/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeyKVOBBSKFFCLCSF-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.74
Rot. Bonds7

About N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide

N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide (PubChem CID 9370616) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide
PubChem CID9370616
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC NameN-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide
SMILESCOc1ccc(C)cc1COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20N2O5/c1-15-6-11-21(28-2)17(12-15)14-29-20-9-7-18(8-10-20)23-22(25)16-4-3-5-19(13-16)24(26)27/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeyKVOBBSKFFCLCSF-UHFFFAOYSA-N
XLogP4.74
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.74
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

N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9253545
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253554

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide (CID 9370616) is N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide is COc1ccc(C)cc1COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide?
The InChIKey is KVOBBSKFFCLCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-15-6-11-21(28-2)17(12-15)14-29-20-9-7-18(8-10-20)23-22(25)16-4-3-5-19(13-16)24(26)27/h3-13H,14H2,1-2H3,(H,23,25).
What are the key properties of N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide?
N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide has a molecular weight of 392.41 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 9370616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).