2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine

C25H31NO — CID 54496914

IUPAC2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine
SMILESCCCCCC1CN=C(C=Cc2ccc(-c3ccc(CC)cc3)cc2)OC1
InChIInChI=1S/C25H31NO/c1-3-5-6-7-22-18-26-25(27-19-22)17-12-21-10-15-24(16-11-21)23-13-8-20(4-2)9-14-23/h8-17,22H,3-7,18-19H2,1-2H3
InChIKeyXZTKHPMATOUPQQ-UHFFFAOYSA-N
MW361.53 g/mol
LogP6.55
Rot. Bonds8

About 2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine

2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine (PubChem CID 54496914) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine
PubChem CID54496914
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine
SMILESCCCCCC1CN=C(C=Cc2ccc(-c3ccc(CC)cc3)cc2)OC1
InChIInChI=1S/C25H31NO/c1-3-5-6-7-22-18-26-25(27-19-22)17-12-21-10-15-24(16-11-21)23-13-8-20(4-2)9-14-23/h8-17,22H,3-7,18-19H2,1-2H3
InChIKeyXZTKHPMATOUPQQ-UHFFFAOYSA-N
XLogP6.55
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of 2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine (CID 54496914) is 2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for 2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for 2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine is CCCCCC1CN=C(C=Cc2ccc(-c3ccc(CC)cc3)cc2)OC1.
What is the InChIKey of 2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is XZTKHPMATOUPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO/c1-3-5-6-7-22-18-26-25(27-19-22)17-12-21-10-15-24(16-11-21)23-13-8-20(4-2)9-14-23/h8-17,22H,3-7,18-19H2,1-2H3.
What are the key properties of 2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine?
2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 361.53 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-ethylphenyl)phenyl]ethenyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 54496914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).