(4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine

C20H19NO — CID 154946644

IUPAC(4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine
SMILESC=C/C=C\C1=C[C@@H]2Nc3ccccc3O[C@H]2C=C1/C=C\C=C
InChIInChI=1S/C20H19NO/c1-3-5-9-15-13-18-20(14-16(15)10-6-4-2)22-19-12-8-7-11-17(19)21-18/h3-14,18,20-21H,1-2H2/b9-5-,10-6-/t18-,20-/m0/s1
InChIKeyWWJSMTIBEZIVJS-ZTABQECISA-N
MW289.38 g/mol
LogP4.58
Rot. Bonds4

About (4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine

(4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine (PubChem CID 154946644) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is (4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine.

Molecular Properties

Compound Name(4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine
PubChem CID154946644
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name(4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine
SMILESC=C/C=C\C1=C[C@@H]2Nc3ccccc3O[C@H]2C=C1/C=C\C=C
InChIInChI=1S/C20H19NO/c1-3-5-9-15-13-18-20(14-16(15)10-6-4-2)22-19-12-8-7-11-17(19)21-18/h3-14,18,20-21H,1-2H2/b9-5-,10-6-/t18-,20-/m0/s1
InChIKeyWWJSMTIBEZIVJS-ZTABQECISA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine?
The IUPAC name of (4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine (CID 154946644) is (4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine.
What is the SMILES notation for (4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine?
The canonical SMILES for (4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine is C=C/C=C\C1=C[C@@H]2Nc3ccccc3O[C@H]2C=C1/C=C\C=C.
What is the InChIKey of (4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine?
The InChIKey is WWJSMTIBEZIVJS-ZTABQECISA-N. The full InChI is InChI=1S/C20H19NO/c1-3-5-9-15-13-18-20(14-16(15)10-6-4-2)22-19-12-8-7-11-17(19)21-18/h3-14,18,20-21H,1-2H2/b9-5-,10-6-/t18-,20-/m0/s1.
What are the key properties of (4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine?
(4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine has a molecular weight of 289.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine is sourced from PubChem (CID 154946644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).