1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene

C31H38N2O7 — CID 57220439

IUPAC1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
SMILESCOc1ccc(-c2ccc(OCCCCCCCCCCCCOc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C31H38N2O7/c1-38-28-17-12-25(13-18-28)26-14-19-29(20-15-26)39-22-10-8-6-4-2-3-5-7-9-11-23-40-31-21-16-27(32(34)35)24-30(31)33(36)37/h12-21,24H,2-11,22-23H2,1H3
InChIKeyGLPTUHNUZLJEIL-UHFFFAOYSA-N
MW550.65 g/mol
LogP8.54
Rot. Bonds19

About 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene

1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene (PubChem CID 57220439) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
PubChem CID57220439
Molecular FormulaC31H38N2O7
Molecular Weight550.65 g/mol
Exact Mass550.27
IUPAC Name1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
SMILESCOc1ccc(-c2ccc(OCCCCCCCCCCCCOc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C31H38N2O7/c1-38-28-17-12-25(13-18-28)26-14-19-29(20-15-26)39-22-10-8-6-4-2-3-5-7-9-11-23-40-31-21-16-27(32(34)35)24-30(31)33(36)37/h12-21,24H,2-11,22-23H2,1H3
InChIKeyGLPTUHNUZLJEIL-UHFFFAOYSA-N
XLogP8.54
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene 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-dodecoxy-2,4-dinitrobenzene
CID 101149819
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol
CID 14595396
9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid
CID 54314434
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
(2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate
CID 10688650
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
1-nitro-4-octadecoxybenzene
CID 4258205

Frequently Asked Questions

What is the IUPAC name of 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene?
The IUPAC name of 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene (CID 57220439) is 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene?
The canonical SMILES for 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene is COc1ccc(-c2ccc(OCCCCCCCCCCCCOc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene?
The InChIKey is GLPTUHNUZLJEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-38-28-17-12-25(13-18-28)26-14-19-29(20-15-26)39-22-10-8-6-4-2-3-5-7-9-11-23-40-31-21-16-27(32(34)35)24-30(31)33(36)37/h12-21,24H,2-11,22-23H2,1H3.
What are the key properties of 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene?
1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene has a molecular weight of 550.65 g/mol, XLogP of 8.54, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene is sourced from PubChem (CID 57220439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).