2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine

C20H19NO — CID 154948683

IUPAC2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine
SMILESC=CC1=C(/C(C=C)=C/C2C=CC=CC2)Oc2ccccc2N1
InChIInChI=1S/C20H19NO/c1-3-16(14-15-10-6-5-7-11-15)20-17(4-2)21-18-12-8-9-13-19(18)22-20/h3-10,12-15,21H,1-2,11H2/b16-14+
InChIKeyBGTZTTAJNWXWOO-JQIJEIRASA-N
MW289.38 g/mol
LogP5.13
Rot. Bonds4

About 2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine

2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine (PubChem CID 154948683) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine.

Molecular Properties

Compound Name2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine
PubChem CID154948683
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine
SMILESC=CC1=C(/C(C=C)=C/C2C=CC=CC2)Oc2ccccc2N1
InChIInChI=1S/C20H19NO/c1-3-16(14-15-10-6-5-7-11-15)20-17(4-2)21-18-12-8-9-13-19(18)22-20/h3-10,12-15,21H,1-2,11H2/b16-14+
InChIKeyBGTZTTAJNWXWOO-JQIJEIRASA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.38
LogP ≤ 55.13
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 2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine?
The IUPAC name of 2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine (CID 154948683) is 2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine.
What is the SMILES notation for 2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine?
The canonical SMILES for 2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine is C=CC1=C(/C(C=C)=C/C2C=CC=CC2)Oc2ccccc2N1.
What is the InChIKey of 2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine?
The InChIKey is BGTZTTAJNWXWOO-JQIJEIRASA-N. The full InChI is InChI=1S/C20H19NO/c1-3-16(14-15-10-6-5-7-11-15)20-17(4-2)21-18-12-8-9-13-19(18)22-20/h3-10,12-15,21H,1-2,11H2/b16-14+.
What are the key properties of 2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine?
2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine has a molecular weight of 289.38 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine is sourced from PubChem (CID 154948683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).