tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H20ClF2NO3 — CID 118387336

IUPACtert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc(F)c2F)C1c1cc(Cl)ccc1O
InChIInChI=1S/C20H20ClF2NO3/c1-20(2,3)27-19(26)24-9-8-12-13(5-6-15(22)17(12)23)18(24)14-10-11(21)4-7-16(14)25/h4-7,10,18,25H,8-9H2,1-3H3
InChIKeyLDFGAFKJORJTFY-UHFFFAOYSA-N
MW395.83 g/mol
LogP5.21
Rot. Bonds1

About tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118387336) has the molecular formula C20H20ClF2NO3 and a molecular weight of 395.83 g/mol. Its IUPAC name is tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118387336
Molecular FormulaC20H20ClF2NO3
Molecular Weight395.83 g/mol
Exact Mass395.11
IUPAC Nametert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc(F)c2F)C1c1cc(Cl)ccc1O
InChIInChI=1S/C20H20ClF2NO3/c1-20(2,3)27-19(26)24-9-8-12-13(5-6-15(22)17(12)23)18(24)14-10-11(21)4-7-16(14)25/h4-7,10,18,25H,8-9H2,1-3H3
InChIKeyLDFGAFKJORJTFY-UHFFFAOYSA-N
XLogP5.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.83
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118387336) is tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ccc(F)c2F)C1c1cc(Cl)ccc1O.
What is the InChIKey of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LDFGAFKJORJTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2NO3/c1-20(2,3)27-19(26)24-9-8-12-13(5-6-15(22)17(12)23)18(24)14-10-11(21)4-7-16(14)25/h4-7,10,18,25H,8-9H2,1-3H3.
What are the key properties of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 395.83 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118387336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).