4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline

C24H20Cl2F4N2O2 — CID 134222016

IUPAC4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline
SMILESCOc1cc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)ccc1NOCc1ccc(Cl)nc1
InChIInChI=1S/C24H20Cl2F4N2O2/c1-14-9-17(11-19(25)23(14)27)18(24(28,29)30)6-3-15-4-7-20(21(10-15)33-2)32-34-13-16-5-8-22(26)31-12-16/h3-12,18,32H,13H2,1-2H3/b6-3+
InChIKeyAZPHLXXODRSUQZ-ZZXKWVIFSA-N
MW515.33 g/mol
LogP7.75
Rot. Bonds8

About 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline

4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline (PubChem CID 134222016) has the molecular formula C24H20Cl2F4N2O2 and a molecular weight of 515.33 g/mol. Its IUPAC name is 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline.

Molecular Properties

Compound Name4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline
PubChem CID134222016
Molecular FormulaC24H20Cl2F4N2O2
Molecular Weight515.33 g/mol
Exact Mass514.08
IUPAC Name4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline
SMILESCOc1cc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)ccc1NOCc1ccc(Cl)nc1
InChIInChI=1S/C24H20Cl2F4N2O2/c1-14-9-17(11-19(25)23(14)27)18(24(28,29)30)6-3-15-4-7-20(21(10-15)33-2)32-34-13-16-5-8-22(26)31-12-16/h3-12,18,32H,13H2,1-2H3/b6-3+
InChIKeyAZPHLXXODRSUQZ-ZZXKWVIFSA-N
XLogP7.75
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.33
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline?
The IUPAC name of 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline (CID 134222016) is 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline.
What is the SMILES notation for 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline?
The canonical SMILES for 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline is COc1cc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)ccc1NOCc1ccc(Cl)nc1.
What is the InChIKey of 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline?
The InChIKey is AZPHLXXODRSUQZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H20Cl2F4N2O2/c1-14-9-17(11-19(25)23(14)27)18(24(28,29)30)6-3-15-4-7-20(21(10-15)33-2)32-34-13-16-5-8-22(26)31-12-16/h3-12,18,32H,13H2,1-2H3/b6-3+.
What are the key properties of 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline?
4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline has a molecular weight of 515.33 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline is sourced from PubChem (CID 134222016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).