2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one

C26H24N2O2 — CID 2911490

IUPAC2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
SMILESCCN(CC)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C26H24N2O2/c1-3-28(4-2)21-16-14-19(15-17-21)18-22(25(29)20-10-6-5-7-11-20)26-27-23-12-8-9-13-24(23)30-26/h5-18H,3-4H2,1-2H3
InChIKeyQQDGUNJNESUJKZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.10
Rot. Bonds7

About 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 2911490) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
PubChem CID2911490
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
SMILESCCN(CC)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C26H24N2O2/c1-3-28(4-2)21-16-14-19(15-17-21)18-22(25(29)20-10-6-5-7-11-20)26-27-23-12-8-9-13-24(23)30-26/h5-18H,3-4H2,1-2H3
InChIKeyQQDGUNJNESUJKZ-UHFFFAOYSA-N
XLogP6.10
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one (CID 2911490) is 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one is CCN(CC)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is QQDGUNJNESUJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-3-28(4-2)21-16-14-19(15-17-21)18-22(25(29)20-10-6-5-7-11-20)26-27-23-12-8-9-13-24(23)30-26/h5-18H,3-4H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one?
2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 396.49 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2911490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).