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

C56H78N4O4 — CID 139547088

IUPAC3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(CCCCCCCCN1COc3ccc(-c4ccc5c(c4)CN(CCCCCCCCN4COc6ccc(C(C)(C)C)cc6C4)CO5)cc3C1)CO2
InChIInChI=1S/C56H78N4O4/c1-55(2,3)49-21-25-53-47(33-49)37-59(41-63-53)29-17-13-9-7-11-15-27-57-35-45-31-43(19-23-51(45)61-39-57)44-20-24-52-46(32-44)36-58(40-62-52)28-16-12-8-10-14-18-30-60-38-48-34-50(56(4,5)6)22-26-54(48)64-42-60/h19-26,31-34H,7-18,27-30,35-42H2,1-6H3
InChIKeyOSSQZCMGLQXMLG-UHFFFAOYSA-N
MW871.26 g/mol
LogP12.64
Rot. Bonds19

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

3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 139547088) has the molecular formula C56H78N4O4 and a molecular weight of 871.26 g/mol. Its IUPAC name is 3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID139547088
Molecular FormulaC56H78N4O4
Molecular Weight871.26 g/mol
Exact Mass870.60
IUPAC Name3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(CCCCCCCCN1COc3ccc(-c4ccc5c(c4)CN(CCCCCCCCN4COc6ccc(C(C)(C)C)cc6C4)CO5)cc3C1)CO2
InChIInChI=1S/C56H78N4O4/c1-55(2,3)49-21-25-53-47(33-49)37-59(41-63-53)29-17-13-9-7-11-15-27-57-35-45-31-43(19-23-51(45)61-39-57)44-20-24-52-46(32-44)36-58(40-62-52)28-16-12-8-10-14-18-30-60-38-48-34-50(56(4,5)6)22-26-54(48)64-42-60/h19-26,31-34H,7-18,27-30,35-42H2,1-6H3
InChIKeyOSSQZCMGLQXMLG-UHFFFAOYSA-N
XLogP12.64
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.26
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine (CID 139547088) is 3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine is CC(C)(C)c1ccc2c(c1)CN(CCCCCCCCN1COc3ccc(-c4ccc5c(c4)CN(CCCCCCCCN4COc6ccc(C(C)(C)C)cc6C4)CO5)cc3C1)CO2.
What is the InChIKey of 3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is OSSQZCMGLQXMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N4O4/c1-55(2,3)49-21-25-53-47(33-49)37-59(41-63-53)29-17-13-9-7-11-15-27-57-35-45-31-43(19-23-51(45)61-39-57)44-20-24-52-46(32-44)36-58(40-62-52)28-16-12-8-10-14-18-30-60-38-48-34-50(56(4,5)6)22-26-54(48)64-42-60/h19-26,31-34H,7-18,27-30,35-42H2,1-6H3.
What are the key properties of 3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine?
3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 871.26 g/mol, XLogP of 12.64, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 139547088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).