4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide

C21H18N2O4 — CID 42018969

IUPAC4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide
SMILESCc1ccc([N+](=O)[O-])c(OCc2ccc(C(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C21H18N2O4/c1-15-7-12-19(23(25)26)20(13-15)27-14-16-8-10-17(11-9-16)21(24)22-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,22,24)
InChIKeyLXLAJYWEMYZLSS-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.73
Rot. Bonds6

About 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide

4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide (PubChem CID 42018969) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide
PubChem CID42018969
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide
SMILESCc1ccc([N+](=O)[O-])c(OCc2ccc(C(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C21H18N2O4/c1-15-7-12-19(23(25)26)20(13-15)27-14-16-8-10-17(11-9-16)21(24)22-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,22,24)
InChIKeyLXLAJYWEMYZLSS-UHFFFAOYSA-N
XLogP4.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.73
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'}

Analyze 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide 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

3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
N-(4-methyl-2-phenylmethoxyphenyl)-4-nitrobenzamide
CID 22010922
4-[(2-nitro-3-pyridinyl)oxymethyl]-N-phenylbenzamide
CID 40662450
4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 8534889
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
[4-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide
CID 126188400
4-[(5-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 41459059
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
3-ethoxy-N-(4-methylphenyl)-4-phenylmethoxybenzamide
CID 126086097
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
N-(3-methylphenyl)-3,4,5-tris(phenylmethoxy)benzamide
CID 122498346

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide?
The IUPAC name of 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide (CID 42018969) is 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide is Cc1ccc([N+](=O)[O-])c(OCc2ccc(C(=O)Nc3ccccc3)cc2)c1.
What is the InChIKey of 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide?
The InChIKey is LXLAJYWEMYZLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-15-7-12-19(23(25)26)20(13-15)27-14-16-8-10-17(11-9-16)21(24)22-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,22,24).
What are the key properties of 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide?
4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide has a molecular weight of 362.39 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide is sourced from PubChem (CID 42018969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).