6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine

C34H52N2O2 — CID 102588420

IUPAC6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCN(CCN1COc3c(cc(C(C)(C)C)cc3C(C)(C)C)C1)C2
InChIInChI=1S/C34H52N2O2/c1-31(2,3)25-15-23-19-35(21-37-29(23)27(17-25)33(7,8)9)13-14-36-20-24-16-26(32(4,5)6)18-28(34(10,11)12)30(24)38-22-36/h15-18H,13-14,19-22H2,1-12H3
InChIKeyLNAYQZVQSJLRRE-UHFFFAOYSA-N
MW520.80 g/mol
LogP7.88
Rot. Bonds3

About 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine

6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 102588420) has the molecular formula C34H52N2O2 and a molecular weight of 520.80 g/mol. Its IUPAC name is 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID102588420
Molecular FormulaC34H52N2O2
Molecular Weight520.80 g/mol
Exact Mass520.40
IUPAC Name6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCN(CCN1COc3c(cc(C(C)(C)C)cc3C(C)(C)C)C1)C2
InChIInChI=1S/C34H52N2O2/c1-31(2,3)25-15-23-19-35(21-37-29(23)27(17-25)33(7,8)9)13-14-36-20-24-16-26(32(4,5)6)18-28(34(10,11)12)30(24)38-22-36/h15-18H,13-14,19-22H2,1-12H3
InChIKeyLNAYQZVQSJLRRE-UHFFFAOYSA-N
XLogP7.88
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tert_butyl_A(2)', 'substructure': 'N/A'}

Analyze 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine (CID 102588420) is 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCN(CCN1COc3c(cc(C(C)(C)C)cc3C(C)(C)C)C1)C2.
What is the InChIKey of 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is LNAYQZVQSJLRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O2/c1-31(2,3)25-15-23-19-35(21-37-29(23)27(17-25)33(7,8)9)13-14-36-20-24-16-26(32(4,5)6)18-28(34(10,11)12)30(24)38-22-36/h15-18H,13-14,19-22H2,1-12H3.
What are the key properties of 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 520.80 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 102588420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).