2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene

C22H21NO4 — CID 102006812

IUPAC2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene
SMILESCOc1ccc(Oc2c(C)cc([N+](=O)[O-])cc2C)cc1-c1ccc(C)cc1
InChIInChI=1S/C22H21NO4/c1-14-5-7-17(8-6-14)20-13-19(9-10-21(20)26-4)27-22-15(2)11-18(23(24)25)12-16(22)3/h5-13H,1-4H3
InChIKeyZQGVXSXCLJNFTK-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.99
Rot. Bonds5

About 2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene

2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene (PubChem CID 102006812) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene.

Molecular Properties

Compound Name2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene
PubChem CID102006812
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene
SMILESCOc1ccc(Oc2c(C)cc([N+](=O)[O-])cc2C)cc1-c1ccc(C)cc1
InChIInChI=1S/C22H21NO4/c1-14-5-7-17(8-6-14)20-13-19(9-10-21(20)26-4)27-22-15(2)11-18(23(24)25)12-16(22)3/h5-13H,1-4H3
InChIKeyZQGVXSXCLJNFTK-UHFFFAOYSA-N
XLogP5.99
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.99
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

2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone
CID 22344956
2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 7519959
2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile
CID 59942419
2-[4-(2,5-dimethoxyphenyl)phenyl]-1,4-dimethoxybenzene
CID 172792841
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid
CID 22344879
tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane
CID 10432023
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833
1-methoxy-2,4-bis(4-methoxyphenyl)benzene
CID 102598609
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
CID 15541442
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene?
The IUPAC name of 2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene (CID 102006812) is 2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene.
What is the SMILES notation for 2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene?
The canonical SMILES for 2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene is COc1ccc(Oc2c(C)cc([N+](=O)[O-])cc2C)cc1-c1ccc(C)cc1.
What is the InChIKey of 2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene?
The InChIKey is ZQGVXSXCLJNFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-5-7-17(8-6-14)20-13-19(9-10-21(20)26-4)27-22-15(2)11-18(23(24)25)12-16(22)3/h5-13H,1-4H3.
What are the key properties of 2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene?
2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene has a molecular weight of 363.41 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene is sourced from PubChem (CID 102006812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).