4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline

C59H77NO8 — CID 159560595

IUPAC4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline
SMILESCC(C)(C)c1ccc2c(c1)NCC=C2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2c1OCO2
InChIInChI=1S/C13H17N.2C12H16O2.2C11H14O2/c1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h4-7,9,14H,8H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,7-8H2,1-3H3;2*4-6H,7H2,1-3H3
InChIKeyMGOHUTBNHKRUIE-UHFFFAOYSA-N
MW928.26 g/mol
LogP14.36
Rot. Bonds

About 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline

4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline (PubChem CID 159560595) has the molecular formula C59H77NO8 and a molecular weight of 928.26 g/mol. Its IUPAC name is 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline.

Molecular Properties

Compound Name4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline
PubChem CID159560595
Molecular FormulaC59H77NO8
Molecular Weight928.26 g/mol
Exact Mass927.56
IUPAC Name4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline
SMILESCC(C)(C)c1ccc2c(c1)NCC=C2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2c1OCO2
InChIInChI=1S/C13H17N.2C12H16O2.2C11H14O2/c1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h4-7,9,14H,8H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,7-8H2,1-3H3;2*4-6H,7H2,1-3H3
InChIKeyMGOHUTBNHKRUIE-UHFFFAOYSA-N
XLogP14.36
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.26
LogP ≤ 514.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline 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 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline?
The IUPAC name of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline (CID 159560595) is 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline.
What is the SMILES notation for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline?
The canonical SMILES for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline is CC(C)(C)c1ccc2c(c1)NCC=C2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2c1OCO2.
What is the InChIKey of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline?
The InChIKey is MGOHUTBNHKRUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.2C12H16O2.2C11H14O2/c1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h4-7,9,14H,8H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,7-8H2,1-3H3;2*4-6H,7H2,1-3H3.
What are the key properties of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline?
4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline has a molecular weight of 928.26 g/mol, XLogP of 14.36, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-1,2-dihydroquinoline is sourced from PubChem (CID 159560595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).