6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one

C23H18Cl2F3N3O2 — CID 162757989

IUPAC6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESNNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(C(F)(F)F)cc2)C3=O)c(Cl)c1
InChIInChI=1S/C23H18Cl2F3N3O2/c24-19-10-16(30-29)11-20(25)21(19)33-17-5-6-18-14(9-17)7-8-31(22(18)32)12-13-1-3-15(4-2-13)23(26,27)28/h1-6,9-11,30H,7-8,12,29H2
InChIKeyXKWKGBLTDWJNKC-UHFFFAOYSA-N
MW496.32 g/mol
LogP6.29
Rot. Bonds5

About 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one

6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 162757989) has the molecular formula C23H18Cl2F3N3O2 and a molecular weight of 496.32 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID162757989
Molecular FormulaC23H18Cl2F3N3O2
Molecular Weight496.32 g/mol
Exact Mass495.07
IUPAC Name6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESNNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(C(F)(F)F)cc2)C3=O)c(Cl)c1
InChIInChI=1S/C23H18Cl2F3N3O2/c24-19-10-16(30-29)11-20(25)21(19)33-17-5-6-18-14(9-17)7-8-31(22(18)32)12-13-1-3-15(4-2-13)23(26,27)28/h1-6,9-11,30H,7-8,12,29H2
InChIKeyXKWKGBLTDWJNKC-UHFFFAOYSA-N
XLogP6.29
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.32
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one (CID 162757989) is 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one is NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(C(F)(F)F)cc2)C3=O)c(Cl)c1.
What is the InChIKey of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is XKWKGBLTDWJNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N3O2/c24-19-10-16(30-29)11-20(25)21(19)33-17-5-6-18-14(9-17)7-8-31(22(18)32)12-13-1-3-15(4-2-13)23(26,27)28/h1-6,9-11,30H,7-8,12,29H2.
What are the key properties of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 496.32 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 162757989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).