2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol

C22H20F3N3O11 — CID 159416984

IUPAC2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol
SMILESCCOc1cccc([N+](=O)[O-])c1O.COc1ccc(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C8H9NO4.C7H4F3NO3.C7H7NO4/c1-2-13-7-5-3-4-6(8(7)10)9(11)12;8-7(9,10)4-1-2-6(12)5(3-4)11(13)14;1-12-5-2-3-7(9)6(4-5)8(10)11/h3-5,10H,2H2,1H3;1-3,12H;2-4,9H,1H3
InChIKeyLPGZEBJSJGCCPY-UHFFFAOYSA-N
MW559.41 g/mol
LogP5.33
Rot. Bonds6

About 2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol

2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol (PubChem CID 159416984) has the molecular formula C22H20F3N3O11 and a molecular weight of 559.41 g/mol. Its IUPAC name is 2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol
PubChem CID159416984
Molecular FormulaC22H20F3N3O11
Molecular Weight559.41 g/mol
Exact Mass559.10
IUPAC Name2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol
SMILESCCOc1cccc([N+](=O)[O-])c1O.COc1ccc(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C8H9NO4.C7H4F3NO3.C7H7NO4/c1-2-13-7-5-3-4-6(8(7)10)9(11)12;8-7(9,10)4-1-2-6(12)5(3-4)11(13)14;1-12-5-2-3-7(9)6(4-5)8(10)11/h3-5,10H,2H2,1H3;1-3,12H;2-4,9H,1H3
InChIKeyLPGZEBJSJGCCPY-UHFFFAOYSA-N
XLogP5.33
TPSA208.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.41
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 33278416
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808
N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 31663943
N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841650
[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate
CID 31065601
4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol
CID 139610575
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126310200
4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol
CID 141179078
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol?
The IUPAC name of 2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol (CID 159416984) is 2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol is CCOc1cccc([N+](=O)[O-])c1O.COc1ccc(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1O.
What is the InChIKey of 2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol?
The InChIKey is LPGZEBJSJGCCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4.C7H4F3NO3.C7H7NO4/c1-2-13-7-5-3-4-6(8(7)10)9(11)12;8-7(9,10)4-1-2-6(12)5(3-4)11(13)14;1-12-5-2-3-7(9)6(4-5)8(10)11/h3-5,10H,2H2,1H3;1-3,12H;2-4,9H,1H3.
What are the key properties of 2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol?
2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol has a molecular weight of 559.41 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-nitrophenol;4-methoxy-2-nitrophenol;2-nitro-4-(trifluoromethyl)phenol is sourced from PubChem (CID 159416984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).