8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine

C28H36N2O2 — CID 122370652

IUPAC8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine
SMILESC=CCc1cccc2c1OCN(CCCCCCN1COc3c(CC=C)cccc3C1)C2
InChIInChI=1S/C28H36N2O2/c1-3-11-23-13-9-15-25-19-29(21-31-27(23)25)17-7-5-6-8-18-30-20-26-16-10-14-24(12-4-2)28(26)32-22-30/h3-4,9-10,13-16H,1-2,5-8,11-12,17-22H2
InChIKeyLDKDQYFCWGCZNM-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.71
Rot. Bonds11

About 8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine

8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 122370652) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID122370652
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine
SMILESC=CCc1cccc2c1OCN(CCCCCCN1COc3c(CC=C)cccc3C1)C2
InChIInChI=1S/C28H36N2O2/c1-3-11-23-13-9-15-25-19-29(21-31-27(23)25)17-7-5-6-8-18-30-20-26-16-10-14-24(12-4-2)28(26)32-22-30/h3-4,9-10,13-16H,1-2,5-8,11-12,17-22H2
InChIKeyLDKDQYFCWGCZNM-UHFFFAOYSA-N
XLogP5.71
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine (CID 122370652) is 8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine is C=CCc1cccc2c1OCN(CCCCCCN1COc3c(CC=C)cccc3C1)C2.
What is the InChIKey of 8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is LDKDQYFCWGCZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-3-11-23-13-9-15-25-19-29(21-31-27(23)25)17-7-5-6-8-18-30-20-26-16-10-14-24(12-4-2)28(26)32-22-30/h3-4,9-10,13-16H,1-2,5-8,11-12,17-22H2.
What are the key properties of 8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine?
8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 432.61 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 122370652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).