4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid

C17H12ClF3N2O6 — CID 56997590

IUPAC4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid
SMILESO=NC(c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)C(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C17H12ClF3N2O6/c18-12-7-10(17(19,20)21)4-5-14(12)29-11-3-1-2-9(6-11)16(22-26)13(23(27)28)8-15(24)25/h1-7,13,16H,8H2,(H,24,25)
InChIKeyZCLQXEJSEWAEAL-UHFFFAOYSA-N
MW432.74 g/mol
LogP5.08
Rot. Bonds8

About 4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid

4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid (PubChem CID 56997590) has the molecular formula C17H12ClF3N2O6 and a molecular weight of 432.74 g/mol. Its IUPAC name is 4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid
PubChem CID56997590
Molecular FormulaC17H12ClF3N2O6
Molecular Weight432.74 g/mol
Exact Mass432.03
IUPAC Name4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid
SMILESO=NC(c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)C(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C17H12ClF3N2O6/c18-12-7-10(17(19,20)21)4-5-14(12)29-11-3-1-2-9(6-11)16(22-26)13(23(27)28)8-15(24)25/h1-7,13,16H,8H2,(H,24,25)
InChIKeyZCLQXEJSEWAEAL-UHFFFAOYSA-N
XLogP5.08
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 55.08
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene
CID 88697002
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine
CID 88658714
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 13090688
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 173321598
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 70515964
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid
CID 70492754

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid?
The IUPAC name of 4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid (CID 56997590) is 4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid.
What is the SMILES notation for 4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid?
The canonical SMILES for 4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid is O=NC(c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)C(CC(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid?
The InChIKey is ZCLQXEJSEWAEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O6/c18-12-7-10(17(19,20)21)4-5-14(12)29-11-3-1-2-9(6-11)16(22-26)13(23(27)28)8-15(24)25/h1-7,13,16H,8H2,(H,24,25).
What are the key properties of 4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid?
4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid has a molecular weight of 432.74 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid is sourced from PubChem (CID 56997590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).