1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene

C20H16N2O6 — CID 3841290

IUPAC1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
SMILESO=[N+]([O-])c1cccc(COc2cccc(OCc3cccc([N+](=O)[O-])c3)c2)c1
InChIInChI=1S/C20H16N2O6/c23-21(24)17-6-1-4-15(10-17)13-27-19-8-3-9-20(12-19)28-14-16-5-2-7-18(11-16)22(25)26/h1-12H,13-14H2
InChIKeyZVMWQTJRPRFPRB-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.66
Rot. Bonds8

About 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene

1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene (PubChem CID 3841290) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
PubChem CID3841290
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
SMILESO=[N+]([O-])c1cccc(COc2cccc(OCc3cccc([N+](=O)[O-])c3)c2)c1
InChIInChI=1S/C20H16N2O6/c23-21(24)17-6-1-4-15(10-17)13-27-19-8-3-9-20(12-19)28-14-16-5-2-7-18(11-16)22(25)26/h1-12H,13-14H2
InChIKeyZVMWQTJRPRFPRB-UHFFFAOYSA-N
XLogP4.66
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene 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

1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile
CID 78952676

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene?
The IUPAC name of 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene (CID 3841290) is 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene.
What is the SMILES notation for 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene?
The canonical SMILES for 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene is O=[N+]([O-])c1cccc(COc2cccc(OCc3cccc([N+](=O)[O-])c3)c2)c1.
What is the InChIKey of 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene?
The InChIKey is ZVMWQTJRPRFPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-21(24)17-6-1-4-15(10-17)13-27-19-8-3-9-20(12-19)28-14-16-5-2-7-18(11-16)22(25)26/h1-12H,13-14H2.
What are the key properties of 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene?
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene has a molecular weight of 380.36 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene is sourced from PubChem (CID 3841290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).