2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole

C27H17Cl2F3N2O — CID 67021356

IUPAC2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole
SMILESFC(F)(F)c1cccc2c(-c3ccc(Oc4ccc(Cl)cc4Cl)cc3)n(Cc3ccccc3)nc12
InChIInChI=1S/C27H17Cl2F3N2O/c28-19-11-14-24(23(29)15-19)35-20-12-9-18(10-13-20)26-21-7-4-8-22(27(30,31)32)25(21)33-34(26)16-17-5-2-1-3-6-17/h1-15H,16H2
InChIKeyKCIHPOOQXGACDF-UHFFFAOYSA-N
MW513.35 g/mol
LogP8.87
Rot. Bonds5

About 2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole

2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole (PubChem CID 67021356) has the molecular formula C27H17Cl2F3N2O and a molecular weight of 513.35 g/mol. Its IUPAC name is 2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole
PubChem CID67021356
Molecular FormulaC27H17Cl2F3N2O
Molecular Weight513.35 g/mol
Exact Mass512.07
IUPAC Name2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole
SMILESFC(F)(F)c1cccc2c(-c3ccc(Oc4ccc(Cl)cc4Cl)cc3)n(Cc3ccccc3)nc12
InChIInChI=1S/C27H17Cl2F3N2O/c28-19-11-14-24(23(29)15-19)35-20-12-9-18(10-13-20)26-21-7-4-8-22(27(30,31)32)25(21)33-34(26)16-17-5-2-1-3-6-17/h1-15H,16H2
InChIKeyKCIHPOOQXGACDF-UHFFFAOYSA-N
XLogP8.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.35
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole (CID 67021356) is 2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole is FC(F)(F)c1cccc2c(-c3ccc(Oc4ccc(Cl)cc4Cl)cc3)n(Cc3ccccc3)nc12.
What is the InChIKey of 2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is KCIHPOOQXGACDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2F3N2O/c28-19-11-14-24(23(29)15-19)35-20-12-9-18(10-13-20)26-21-7-4-8-22(27(30,31)32)25(21)33-34(26)16-17-5-2-1-3-6-17/h1-15H,16H2.
What are the key properties of 2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole?
2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 513.35 g/mol, XLogP of 8.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 67021356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).