3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine

C27H32N2O2 — CID 146482588

IUPAC3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
SMILESC=C/C=C\C1=C(C=C)OCN(C(/C=C(\C=C)N2COC(/C=C\C)=C(C=C)C2)=C/C=C)C1
InChIInChI=1S/C27H32N2O2/c1-7-13-16-23-19-29(21-30-26(23)12-6)25(14-8-2)17-24(11-5)28-18-22(10-4)27(15-9-3)31-20-28/h7-17H,1-2,4-6,18-21H2,3H3/b15-9-,16-13-,24-17+,25-14+
InChIKeyHBMXRDPSDABZHU-NVVNZLEKSA-N
MW416.57 g/mol
LogP5.90
Rot. Bonds10

About 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine

3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine (PubChem CID 146482588) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine.

Molecular Properties

Compound Name3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
PubChem CID146482588
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
SMILESC=C/C=C\C1=C(C=C)OCN(C(/C=C(\C=C)N2COC(/C=C\C)=C(C=C)C2)=C/C=C)C1
InChIInChI=1S/C27H32N2O2/c1-7-13-16-23-19-29(21-30-26(23)12-6)25(14-8-2)17-24(11-5)28-18-22(10-4)27(15-9-3)31-20-28/h7-17H,1-2,4-6,18-21H2,3H3/b15-9-,16-13-,24-17+,25-14+
InChIKeyHBMXRDPSDABZHU-NVVNZLEKSA-N
XLogP5.90
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine?
The IUPAC name of 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine (CID 146482588) is 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine.
What is the SMILES notation for 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine?
The canonical SMILES for 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine is C=C/C=C\C1=C(C=C)OCN(C(/C=C(\C=C)N2COC(/C=C\C)=C(C=C)C2)=C/C=C)C1.
What is the InChIKey of 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine?
The InChIKey is HBMXRDPSDABZHU-NVVNZLEKSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-7-13-16-23-19-29(21-30-26(23)12-6)25(14-8-2)17-24(11-5)28-18-22(10-4)27(15-9-3)31-20-28/h7-17H,1-2,4-6,18-21H2,3H3/b15-9-,16-13-,24-17+,25-14+.
What are the key properties of 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine?
3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine has a molecular weight of 416.57 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine is sourced from PubChem (CID 146482588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).