2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene

C22H21NO4 — CID 7519959

IUPAC2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H21NO4/c1-15-4-5-16(2)18(12-15)14-27-22-11-8-19(23(24)25)13-21(22)17-6-9-20(26-3)10-7-17/h4-13H,14H2,1-3H3
InChIKeyBOTCEYXQNJAMIN-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.47
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene

2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene (PubChem CID 7519959) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene
PubChem CID7519959
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H21NO4/c1-15-4-5-16(2)18(12-15)14-27-22-11-8-19(23(24)25)13-21(22)17-6-9-20(26-3)10-7-17/h4-13H,14H2,1-3H3
InChIKeyBOTCEYXQNJAMIN-UHFFFAOYSA-N
XLogP5.47
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.47
H-Bond Donors ≤ 50
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

4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
CID 7991301
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8700775
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(3-methylphenyl)acetamide
CID 7519396
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 7991213
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
CID 8700798
2-bromo-1-[(2,5-dimethylphenyl)methoxy]-4-methoxybenzene
CID 104707496
1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole
CID 7736886
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene
CID 102006812
2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 63535168

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene (CID 7519959) is 2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene is COc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene?
The InChIKey is BOTCEYXQNJAMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15-4-5-16(2)18(12-15)14-27-22-11-8-19(23(24)25)13-21(22)17-6-9-20(26-3)10-7-17/h4-13H,14H2,1-3H3.
What are the key properties of 2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene?
2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene has a molecular weight of 363.41 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene is sourced from PubChem (CID 7519959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).