2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan

C69H86FNO7 — CID 161329489

IUPAC2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan
SMILESCC.CC.CC.CC.CC.CCCCCCc1ccc(-c2ccco2)cc1.Cc1cc(C)cc(-c2ccco2)c1.Cc1ccc(-c2ccco2)cc1.Fc1ccc(-c2ccco2)cc1.O=[N+]([O-])c1ccc(-c2ccco2)cc1
InChIInChI=1S/C16H20O.C12H12O.C11H10O.C10H7FO.C10H7NO3.5C2H6/c1-2-3-4-5-7-14-9-11-15(12-10-14)16-8-6-13-17-16;1-9-6-10(2)8-11(7-9)12-4-3-5-13-12;1-9-4-6-10(7-5-9)11-3-2-8-12-11;11-9-5-3-8(4-6-9)10-2-1-7-12-10;12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10;5*1-2/h6,8-13H,2-5,7H2,1H3;3-8H,1-2H3;2-8H,1H3;1-7H;1-7H;5*1-2H3
InChIKeyVLFPANDOOAMEOQ-UHFFFAOYSA-N
MW1060.44 g/mol
LogP22.96
Rot. Bonds11

About 2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan

2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan (PubChem CID 161329489) has the molecular formula C69H86FNO7 and a molecular weight of 1060.44 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan
PubChem CID161329489
Molecular FormulaC69H86FNO7
Molecular Weight1060.44 g/mol
Exact Mass1059.64
IUPAC Name2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan
SMILESCC.CC.CC.CC.CC.CCCCCCc1ccc(-c2ccco2)cc1.Cc1cc(C)cc(-c2ccco2)c1.Cc1ccc(-c2ccco2)cc1.Fc1ccc(-c2ccco2)cc1.O=[N+]([O-])c1ccc(-c2ccco2)cc1
InChIInChI=1S/C16H20O.C12H12O.C11H10O.C10H7FO.C10H7NO3.5C2H6/c1-2-3-4-5-7-14-9-11-15(12-10-14)16-8-6-13-17-16;1-9-6-10(2)8-11(7-9)12-4-3-5-13-12;1-9-4-6-10(7-5-9)11-3-2-8-12-11;11-9-5-3-8(4-6-9)10-2-1-7-12-10;12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10;5*1-2/h6,8-13H,2-5,7H2,1H3;3-8H,1-2H3;2-8H,1H3;1-7H;1-7H;5*1-2H3
InChIKeyVLFPANDOOAMEOQ-UHFFFAOYSA-N
XLogP22.96
TPSA108.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.44
LogP ≤ 522.96
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'}

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Related Compounds

N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
2-(4-butyl-2-nitrophenyl)furan
CID 168524592
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-methyl-4-octylbenzene
CID 11052746
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
ethane;1-nitro-4-propylbenzene
CID 123575523
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
(4-methylphenyl)-(4-nonylphenyl)imino-oxidoazanium
CID 12609942
bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
CID 173432190
1-hexyl-4-methylbenzene;toluene
CID 173071388
ethanol;1-methyl-4-nitrobenzene
CID 91088173

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan?
The IUPAC name of 2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan (CID 161329489) is 2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan.
What is the SMILES notation for 2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan?
The canonical SMILES for 2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan is CC.CC.CC.CC.CC.CCCCCCc1ccc(-c2ccco2)cc1.Cc1cc(C)cc(-c2ccco2)c1.Cc1ccc(-c2ccco2)cc1.Fc1ccc(-c2ccco2)cc1.O=[N+]([O-])c1ccc(-c2ccco2)cc1.
What is the InChIKey of 2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan?
The InChIKey is VLFPANDOOAMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O.C12H12O.C11H10O.C10H7FO.C10H7NO3.5C2H6/c1-2-3-4-5-7-14-9-11-15(12-10-14)16-8-6-13-17-16;1-9-6-10(2)8-11(7-9)12-4-3-5-13-12;1-9-4-6-10(7-5-9)11-3-2-8-12-11;11-9-5-3-8(4-6-9)10-2-1-7-12-10;12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10;5*1-2/h6,8-13H,2-5,7H2,1H3;3-8H,1-2H3;2-8H,1H3;1-7H;1-7H;5*1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan?
2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan has a molecular weight of 1060.44 g/mol, XLogP of 22.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)furan;ethane;2-(4-fluorophenyl)furan;2-(4-hexylphenyl)furan;2-(4-methylphenyl)furan;2-(4-nitrophenyl)furan is sourced from PubChem (CID 161329489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).