1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine

C38H44N2O2 — CID 69334121

IUPAC1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
SMILESC=CCC1Cc2ccccc2N(c2ccccc2)CCO1.CCCC1Cc2ccccc2N(c2ccccc2)CCO1
InChIInChI=1S/C19H23NO.C19H21NO/c2*1-2-8-18-15-16-9-6-7-12-19(16)20(13-14-21-18)17-10-4-3-5-11-17/h3-7,9-12,18H,2,8,13-15H2,1H3;2-7,9-12,18H,1,8,13-15H2
InChIKeyXSKAWQSGJRMDQU-UHFFFAOYSA-N
MW560.78 g/mol
LogP8.91
Rot. Bonds6

About 1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine

1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine (PubChem CID 69334121) has the molecular formula C38H44N2O2 and a molecular weight of 560.78 g/mol. Its IUPAC name is 1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine.

Molecular Properties

Compound Name1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
PubChem CID69334121
Molecular FormulaC38H44N2O2
Molecular Weight560.78 g/mol
Exact Mass560.34
IUPAC Name1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
SMILESC=CCC1Cc2ccccc2N(c2ccccc2)CCO1.CCCC1Cc2ccccc2N(c2ccccc2)CCO1
InChIInChI=1S/C19H23NO.C19H21NO/c2*1-2-8-18-15-16-9-6-7-12-19(16)20(13-14-21-18)17-10-4-3-5-11-17/h3-7,9-12,18H,2,8,13-15H2,1H3;2-7,9-12,18H,1,8,13-15H2
InChIKeyXSKAWQSGJRMDQU-UHFFFAOYSA-N
XLogP8.91
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 58.91
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 1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The IUPAC name of 1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine (CID 69334121) is 1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine.
What is the SMILES notation for 1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The canonical SMILES for 1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine is C=CCC1Cc2ccccc2N(c2ccccc2)CCO1.CCCC1Cc2ccccc2N(c2ccccc2)CCO1.
What is the InChIKey of 1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The InChIKey is XSKAWQSGJRMDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO.C19H21NO/c2*1-2-8-18-15-16-9-6-7-12-19(16)20(13-14-21-18)17-10-4-3-5-11-17/h3-7,9-12,18H,2,8,13-15H2,1H3;2-7,9-12,18H,1,8,13-15H2.
What are the key properties of 1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine has a molecular weight of 560.78 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-prop-2-enyl-2,3,5,6-tetrahydro-4,1-benzoxazocine;1-phenyl-5-propyl-2,3,5,6-tetrahydro-4,1-benzoxazocine is sourced from PubChem (CID 69334121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).