1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane

C40H65FN4O7 — CID 159080860

IUPAC1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane
SMILESC.CCC.CCC.CCC.CCC.COc1ccc(N)cc1.COc1ccc(N)cc1.COc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C7H7NO3.2C7H9NO.C6H4FNO2.4C3H8.CH4/c1-11-7-4-2-6(3-5-7)8(9)10;2*1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(4-2-5)8(9)10;4*1-3-2;/h2-5H,1H3;2*2-5H,8H2,1H3;1-4H;4*3H2,1-2H3;1H4
InChIKeyKAVKRFDUDVBPHD-UHFFFAOYSA-N
MW732.98 g/mol
LogP12.19
Rot. Bonds5

About 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane

1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane (PubChem CID 159080860) has the molecular formula C40H65FN4O7 and a molecular weight of 732.98 g/mol. Its IUPAC name is 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane.

Molecular Properties

Compound Name1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane
PubChem CID159080860
Molecular FormulaC40H65FN4O7
Molecular Weight732.98 g/mol
Exact Mass732.48
IUPAC Name1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane
SMILESC.CCC.CCC.CCC.CCC.COc1ccc(N)cc1.COc1ccc(N)cc1.COc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C7H7NO3.2C7H9NO.C6H4FNO2.4C3H8.CH4/c1-11-7-4-2-6(3-5-7)8(9)10;2*1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(4-2-5)8(9)10;4*1-3-2;/h2-5H,1H3;2*2-5H,8H2,1H3;1-4H;4*3H2,1-2H3;1H4
InChIKeyKAVKRFDUDVBPHD-UHFFFAOYSA-N
XLogP12.19
TPSA166.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.98
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane 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-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
methanamine;4-nitroaniline
CID 22708932
4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
CID 156810686
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
CID 158868272
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
sodium;hydride;4-nitroaniline
CID 174897540
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
difluoromethane;1-fluoro-4-methoxybenzene
CID 157211198
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane?
The IUPAC name of 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane (CID 159080860) is 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane.
What is the SMILES notation for 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane?
The canonical SMILES for 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane is C.CCC.CCC.CCC.CCC.COc1ccc(N)cc1.COc1ccc(N)cc1.COc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane?
The InChIKey is KAVKRFDUDVBPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3.2C7H9NO.C6H4FNO2.4C3H8.CH4/c1-11-7-4-2-6(3-5-7)8(9)10;2*1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(4-2-5)8(9)10;4*1-3-2;/h2-5H,1H3;2*2-5H,8H2,1H3;1-4H;4*3H2,1-2H3;1H4.
What are the key properties of 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane?
1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane has a molecular weight of 732.98 g/mol, XLogP of 12.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane is sourced from PubChem (CID 159080860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).