5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline

C100H120N4O4 — CID 167653107

IUPAC5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline
SMILESCC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2occc2c1
InChIInChI=1S/4C13H15N.C12H16O.C12H14O.C12H16O.C12H14O/c1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10/h4*4-9H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3
InChIKeyQWEFNOYJJAUQPO-UHFFFAOYSA-N
MW1442.08 g/mol
LogP27.43
Rot. Bonds

About 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline

5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline (PubChem CID 167653107) has the molecular formula C100H120N4O4 and a molecular weight of 1442.08 g/mol. Its IUPAC name is 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline.

Molecular Properties

Compound Name5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline
PubChem CID167653107
Molecular FormulaC100H120N4O4
Molecular Weight1442.08 g/mol
Exact Mass1440.93
IUPAC Name5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline
SMILESCC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2occc2c1
InChIInChI=1S/4C13H15N.C12H16O.C12H14O.C12H16O.C12H14O/c1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10/h4*4-9H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3
InChIKeyQWEFNOYJJAUQPO-UHFFFAOYSA-N
XLogP27.43
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001442.08
LogP ≤ 527.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline?
The IUPAC name of 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline (CID 167653107) is 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline.
What is the SMILES notation for 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline?
The canonical SMILES for 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline is CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2occc2c1.
What is the InChIKey of 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline?
The InChIKey is QWEFNOYJJAUQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H15N.C12H16O.C12H14O.C12H16O.C12H14O/c1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10/h4*4-9H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3.
What are the key properties of 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline?
5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline has a molecular weight of 1442.08 g/mol, XLogP of 27.43, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butylisoquinoline;7-tert-butylisoquinoline;6-tert-butylquinoline;7-tert-butylquinoline is sourced from PubChem (CID 167653107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).