2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline

C22H34N2O — CID 139315731

IUPAC2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline
SMILESCCCOc1cc(C(C)(CC)CCC)cc2ncc(C(C)(C)C)nc12
InChIInChI=1S/C22H34N2O/c1-8-11-22(7,10-3)16-13-17-20(18(14-16)25-12-9-2)24-19(15-23-17)21(4,5)6/h13-15H,8-12H2,1-7H3
InChIKeyYGBHEVVRVAVBSS-UHFFFAOYSA-N
MW342.53 g/mol
LogP6.18
Rot. Bonds7

About 2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline

2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline (PubChem CID 139315731) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline.

Molecular Properties

Compound Name2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline
PubChem CID139315731
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline
SMILESCCCOc1cc(C(C)(CC)CCC)cc2ncc(C(C)(C)C)nc12
InChIInChI=1S/C22H34N2O/c1-8-11-22(7,10-3)16-13-17-20(18(14-16)25-12-9-2)24-19(15-23-17)21(4,5)6/h13-15H,8-12H2,1-7H3
InChIKeyYGBHEVVRVAVBSS-UHFFFAOYSA-N
XLogP6.18
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline?
The IUPAC name of 2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline (CID 139315731) is 2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline.
What is the SMILES notation for 2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline?
The canonical SMILES for 2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline is CCCOc1cc(C(C)(CC)CCC)cc2ncc(C(C)(C)C)nc12.
What is the InChIKey of 2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline?
The InChIKey is YGBHEVVRVAVBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O/c1-8-11-22(7,10-3)16-13-17-20(18(14-16)25-12-9-2)24-19(15-23-17)21(4,5)6/h13-15H,8-12H2,1-7H3.
What are the key properties of 2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline?
2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline has a molecular weight of 342.53 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-methylhexan-3-yl)-8-propoxyquinoxaline is sourced from PubChem (CID 139315731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).