2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole

C25H23NO — CID 102258045

IUPAC2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole
SMILESC(CCCCc1nc2ccccc2o1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO/c1-4-12-20(13-5-1)22(21-14-6-2-7-15-21)16-8-3-9-19-25-26-23-17-10-11-18-24(23)27-25/h1-2,4-7,10-18H,3,8-9,19H2
InChIKeyYJAQBFODHCUZQN-UHFFFAOYSA-N
MW353.47 g/mol
LogP6.67
Rot. Bonds7

About 2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole

2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole (PubChem CID 102258045) has the molecular formula C25H23NO and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole
PubChem CID102258045
Molecular FormulaC25H23NO
Molecular Weight353.47 g/mol
Exact Mass353.18
IUPAC Name2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole
SMILESC(CCCCc1nc2ccccc2o1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO/c1-4-12-20(13-5-1)22(21-14-6-2-7-15-21)16-8-3-9-19-25-26-23-17-10-11-18-24(23)27-25/h1-2,4-7,10-18H,3,8-9,19H2
InChIKeyYJAQBFODHCUZQN-UHFFFAOYSA-N
XLogP6.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 56.67
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-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole?
The IUPAC name of 2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole (CID 102258045) is 2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole?
The canonical SMILES for 2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole is C(CCCCc1nc2ccccc2o1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole?
The InChIKey is YJAQBFODHCUZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO/c1-4-12-20(13-5-1)22(21-14-6-2-7-15-21)16-8-3-9-19-25-26-23-17-10-11-18-24(23)27-25/h1-2,4-7,10-18H,3,8-9,19H2.
What are the key properties of 2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole?
2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole has a molecular weight of 353.47 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole is sourced from PubChem (CID 102258045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).