4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C23H18F3N3O6 — CID 126115288

IUPAC4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18F3N3O6/c1-34-21-10-15(4-9-20(21)35-13-14-2-5-16(6-3-14)22(30)31)12-27-28-18-8-7-17(23(24,25)26)11-19(18)29(32)33/h2-12,28H,13H2,1H3,(H,30,31)/b27-12-
InChIKeyZWZXZQCCWIRAOY-PPDIBHTLSA-N
MW489.41 g/mol
LogP5.35
Rot. Bonds9

About 4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126115288) has the molecular formula C23H18F3N3O6 and a molecular weight of 489.41 g/mol. Its IUPAC name is 4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126115288
Molecular FormulaC23H18F3N3O6
Molecular Weight489.41 g/mol
Exact Mass489.11
IUPAC Name4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18F3N3O6/c1-34-21-10-15(4-9-20(21)35-13-14-2-5-16(6-3-14)22(30)31)12-27-28-18-8-7-17(23(24,25)26)11-19(18)29(32)33/h2-12,28H,13H2,1H3,(H,30,31)/b27-12-
InChIKeyZWZXZQCCWIRAOY-PPDIBHTLSA-N
XLogP5.35
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112806
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 26058782
N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126108512
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112982
N-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101451
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
N-[(Z)-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126071170
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126106008
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126107077
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126115143

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126115288) is 4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is ZWZXZQCCWIRAOY-PPDIBHTLSA-N. The full InChI is InChI=1S/C23H18F3N3O6/c1-34-21-10-15(4-9-20(21)35-13-14-2-5-16(6-3-14)22(30)31)12-27-28-18-8-7-17(23(24,25)26)11-19(18)29(32)33/h2-12,28H,13H2,1H3,(H,30,31)/b27-12-.
What are the key properties of 4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 489.41 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126115288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).