tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate

C20H18F2N2O4 — CID 102150003

IUPACtert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate
SMILESCOc1cc(F)c(C(=O)c2nn(C(=O)OC(C)(C)C)c3ccccc23)c(F)c1
InChIInChI=1S/C20H18F2N2O4/c1-20(2,3)28-19(26)24-15-8-6-5-7-12(15)17(23-24)18(25)16-13(21)9-11(27-4)10-14(16)22/h5-10H,1-4H3
InChIKeyCBWOTDOQAXSQLR-UHFFFAOYSA-N
MW388.37 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate

tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate (PubChem CID 102150003) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate
PubChem CID102150003
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Nametert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate
SMILESCOc1cc(F)c(C(=O)c2nn(C(=O)OC(C)(C)C)c3ccccc23)c(F)c1
InChIInChI=1S/C20H18F2N2O4/c1-20(2,3)28-19(26)24-15-8-6-5-7-12(15)17(23-24)18(25)16-13(21)9-11(27-4)10-14(16)22/h5-10H,1-4H3
InChIKeyCBWOTDOQAXSQLR-UHFFFAOYSA-N
XLogP4.34
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate (CID 102150003) is tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate is COc1cc(F)c(C(=O)c2nn(C(=O)OC(C)(C)C)c3ccccc23)c(F)c1.
What is the InChIKey of tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate?
The InChIKey is CBWOTDOQAXSQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-20(2,3)28-19(26)24-15-8-6-5-7-12(15)17(23-24)18(25)16-13(21)9-11(27-4)10-14(16)22/h5-10H,1-4H3.
What are the key properties of tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate?
tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate is sourced from PubChem (CID 102150003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).