(E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one

C28H27NO3 — CID 6293204

About (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one

(E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 6293204) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
• PubChem CID: 6293204
• Molecular Formula: C28H27NO3
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.20
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
• SMILES: CCCOc1ccc(C(=O)/C(=C/c2ccc(C(C)C)cc2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C28H27NO3/c1-4-17-31-23-15-13-22(14-16-23)27(30)24(18-20-9-11-21(12-10-20)19(2)3)28-29-25-7-5-6-8-26(25)32-28/h5-16,18-19H,4,17H2,1-3H3/b24-18-
• InChIKey: HFDROJLHVNYNGZ-MOHJPFBDSA-N
• XLogP: 7.16
• TPSA: 52.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one (CID 6293204) is (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one is CCCOc1ccc(C(=O)/C(=C/c2ccc(C(C)C)cc2)c2nc3ccccc3o2)cc1.

What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?

The InChIKey is HFDROJLHVNYNGZ-MOHJPFBDSA-N. The full InChI is InChI=1S/C28H27NO3/c1-4-17-31-23-15-13-22(14-16-23)27(30)24(18-20-9-11-21(12-10-20)19(2)3)28-29-25-7-5-6-8-26(25)32-28/h5-16,18-19H,4,17H2,1-3H3/b24-18-.

What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?

(E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 425.53 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6293204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).