2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol

C24H22F3NO2 — CID 88566956

IUPAC2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol
SMILESC/C(=N\OCc1ccc(C)cc1)c1cc(O)c(C)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H22F3NO2/c1-15-4-6-18(7-5-15)14-30-28-17(3)21-13-23(29)16(2)12-22(21)19-8-10-20(11-9-19)24(25,26)27/h4-13,29H,14H2,1-3H3/b28-17+
InChIKeyAHNIUFHZTVDZIJ-OGLMXYFKSA-N
MW413.44 g/mol
LogP6.64
Rot. Bonds5

About 2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol

2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol (PubChem CID 88566956) has the molecular formula C24H22F3NO2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol
PubChem CID88566956
Molecular FormulaC24H22F3NO2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol
SMILESC/C(=N\OCc1ccc(C)cc1)c1cc(O)c(C)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H22F3NO2/c1-15-4-6-18(7-5-15)14-30-28-17(3)21-13-23(29)16(2)12-22(21)19-8-10-20(11-9-19)24(25,26)27/h4-13,29H,14H2,1-3H3/b28-17+
InChIKeyAHNIUFHZTVDZIJ-OGLMXYFKSA-N
XLogP6.64
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol (CID 88566956) is 2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol is C/C(=N\OCc1ccc(C)cc1)c1cc(O)c(C)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol?
The InChIKey is AHNIUFHZTVDZIJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C24H22F3NO2/c1-15-4-6-18(7-5-15)14-30-28-17(3)21-13-23(29)16(2)12-22(21)19-8-10-20(11-9-19)24(25,26)27/h4-13,29H,14H2,1-3H3/b28-17+.
What are the key properties of 2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol?
2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol has a molecular weight of 413.44 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]-4-[4-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 88566956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).