(E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one

C25H22N2O3 — CID 6067905

About (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one

(E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 6067905) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
• PubChem CID: 6067905
• Molecular Formula: C25H22N2O3
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.16
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
• SMILES: CCCCOc1ccc(C(=O)/C(=C/c2cccnc2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C25H22N2O3/c1-2-3-15-29-20-12-10-19(11-13-20)24(28)21(16-18-7-6-14-26-17-18)25-27-22-8-4-5-9-23(22)30-25/h4-14,16-17H,2-3,15H2,1H3/b21-16-
• InChIKey: BJTYIMFOJHJXQS-PGMHBOJBSA-N
• XLogP: 5.83
• TPSA: 65.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?

The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one (CID 6067905) is (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one.

What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?

The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one is CCCCOc1ccc(C(=O)/C(=C/c2cccnc2)c2nc3ccccc3o2)cc1.

What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?

The InChIKey is BJTYIMFOJHJXQS-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-3-15-29-20-12-10-19(11-13-20)24(28)21(16-18-7-6-14-26-17-18)25-27-22-8-4-5-9-23(22)30-25/h4-14,16-17H,2-3,15H2,1H3/b21-16-.

What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?

(E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 398.46 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 6067905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).