2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol

C19H14ClF3N4O2 — CID 135549748

IUPAC2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1O
InChIInChI=1S/C19H14ClF3N4O2/c1-29-15-4-2-3-12(17(15)28)10-24-27-18-25-14(9-16(26-18)19(21,22)23)11-5-7-13(20)8-6-11/h2-10,28H,1H3,(H,25,26,27)/b24-10+
InChIKeyVXSCZQQBEQQXEJ-YSURURNPSA-N
MW422.79 g/mol
LogP4.98
Rot. Bonds5

About 2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol

2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (PubChem CID 135549748) has the molecular formula C19H14ClF3N4O2 and a molecular weight of 422.79 g/mol. Its IUPAC name is 2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
PubChem CID135549748
Molecular FormulaC19H14ClF3N4O2
Molecular Weight422.79 g/mol
Exact Mass422.08
IUPAC Name2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1O
InChIInChI=1S/C19H14ClF3N4O2/c1-29-15-4-2-3-12(17(15)28)10-24-27-18-25-14(9-16(26-18)19(21,22)23)11-5-7-13(20)8-6-11/h2-10,28H,1H3,(H,25,26,27)/b24-10+
InChIKeyVXSCZQQBEQQXEJ-YSURURNPSA-N
XLogP4.98
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-5-methoxybenzaldehyde (4-methyl-6-phenyl-2-pyrimidinyl)hydrazone
CID 135437629
N-[4-(4-Chloro-phenyl)-6-trifluoromethyl-pyrimidin-2-yl]-N'-[1-(3,4-dimethoxy-phenyl)-eth-(Z)-ylidene]-hydrazine
CID 5774564
4-[(4,6-Dimethyl-pyrimidin-2-yl)-hydrazonomethyl]-2-methoxy-phenol
CID 135458671
4-(4-chlorophenyl)-2-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-6-(trifluoromethyl)pyrimidine
CID 9633953
4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine
CID 15987728
2-Hydroxy-3-methoxybenzaldehyde (6-chloro-2-methyl-4-pyrimidinyl)hydrazone
CID 135452765
(E)-2-((2-(2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl)hydrazono)methyl)-6-methoxyphenol
CID 135455061
2-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-4-methyl-6-phenylpyrimidine
CID 9622937
(E)-4-(4-chlorophenyl)-2-(2-(2,4-dimethoxybenzylidene)hydrazinyl)-6-(trifluoromethyl)pyrimidine
CID 9631836
2-[(2E)-2-{2-[(4-chlorobenzyl)oxy]benzylidene}hydrazinyl]-4,6-dimethylpyrimidine
CID 9634877
4-[(E)-{2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene}methyl]phenol
CID 135517104
4-[6-(4-Chlorophenyl)pyrimidin-4-yl]-2-methoxyphenol
CID 145951201

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?
The IUPAC name of 2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (CID 135549748) is 2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is COc1cccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1O.
What is the InChIKey of 2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?
The InChIKey is VXSCZQQBEQQXEJ-YSURURNPSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2/c1-29-15-4-2-3-12(17(15)28)10-24-27-18-25-14(9-16(26-18)19(21,22)23)11-5-7-13(20)8-6-11/h2-10,28H,1H3,(H,25,26,27)/b24-10+.
What are the key properties of 2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?
2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol has a molecular weight of 422.79 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is sourced from PubChem (CID 135549748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).