3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine

C28H28N2O2 — CID 91589231

IUPAC3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine
SMILESC=CCc1cc2c(cc1C1Oc3ccccc3CN1CC=C)CN(c1ccccc1)CO2
InChIInChI=1S/C28H28N2O2/c1-3-10-21-17-27-23(19-30(20-31-27)24-12-6-5-7-13-24)16-25(21)28-29(15-4-2)18-22-11-8-9-14-26(22)32-28/h3-9,11-14,16-17,28H,1-2,10,15,18-20H2
InChIKeyLXNLUYJXDANMAD-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.85
Rot. Bonds6

About 3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine

3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine (PubChem CID 91589231) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine
PubChem CID91589231
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine
SMILESC=CCc1cc2c(cc1C1Oc3ccccc3CN1CC=C)CN(c1ccccc1)CO2
InChIInChI=1S/C28H28N2O2/c1-3-10-21-17-27-23(19-30(20-31-27)24-12-6-5-7-13-24)16-25(21)28-29(15-4-2)18-22-11-8-9-14-26(22)32-28/h3-9,11-14,16-17,28H,1-2,10,15,18-20H2
InChIKeyLXNLUYJXDANMAD-UHFFFAOYSA-N
XLogP5.85
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine (CID 91589231) is 3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine is C=CCc1cc2c(cc1C1Oc3ccccc3CN1CC=C)CN(c1ccccc1)CO2.
What is the InChIKey of 3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine?
The InChIKey is LXNLUYJXDANMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-3-10-21-17-27-23(19-30(20-31-27)24-12-6-5-7-13-24)16-25(21)28-29(15-4-2)18-22-11-8-9-14-26(22)32-28/h3-9,11-14,16-17,28H,1-2,10,15,18-20H2.
What are the key properties of 3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine?
3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 424.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-prop-2-enyl-6-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-2-yl)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 91589231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).