5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine

C23H30O3 — CID 130311438

IUPAC5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1cccc(C(C)(C)CC2COc3c(cccc3C(C)(C)C)O2)c1
InChIInChI=1S/C23H30O3/c1-22(2,3)19-11-8-12-20-21(19)25-15-18(26-20)14-23(4,5)16-9-7-10-17(13-16)24-6/h7-13,18H,14-15H2,1-6H3
InChIKeyVQJIQWJHXMIZSM-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.50
Rot. Bonds4

About 5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine

5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 130311438) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID130311438
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1cccc(C(C)(C)CC2COc3c(cccc3C(C)(C)C)O2)c1
InChIInChI=1S/C23H30O3/c1-22(2,3)19-11-8-12-20-21(19)25-15-18(26-20)14-23(4,5)16-9-7-10-17(13-16)24-6/h7-13,18H,14-15H2,1-6H3
InChIKeyVQJIQWJHXMIZSM-UHFFFAOYSA-N
XLogP5.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine (CID 130311438) is 5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine is COc1cccc(C(C)(C)CC2COc3c(cccc3C(C)(C)C)O2)c1.
What is the InChIKey of 5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is VQJIQWJHXMIZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-22(2,3)19-11-8-12-20-21(19)25-15-18(26-20)14-23(4,5)16-9-7-10-17(13-16)24-6/h7-13,18H,14-15H2,1-6H3.
What are the key properties of 5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine?
5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 354.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 130311438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).