(E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C25H22N2O3 — CID 6285659

About (E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 6285659) 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)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 6285659
• Molecular Formula: C25H22N2O3
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.16
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C(=C/c2ccc(N(C)C)cc2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C25H22N2O3/c1-27(2)19-12-8-17(9-13-19)16-21(24(28)18-10-14-20(29-3)15-11-18)25-26-22-6-4-5-7-23(22)30-25/h4-16H,1-3H3/b21-16-
• InChIKey: KCYXSOSKZYDTGH-PGMHBOJBSA-N
• XLogP: 5.33
• TPSA: 55.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 6285659) is (E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C(=C/c2ccc(N(C)C)cc2)c2nc3ccccc3o2)cc1.

What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

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

What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

(E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 398.46 g/mol, XLogP of 5.33, 6 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)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6285659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).