2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide

C26H28F3N3O4 — CID 72541291

About 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide

2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide (PubChem CID 72541291) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide
• PubChem CID: 72541291
• Molecular Formula: C26H28F3N3O4
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.20
• IUPAC Name: 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide
• SMILES: CC1(C)CC(=CC(=O)Nc2ccc3c(c2)NC(=O)N(CCCCO)C3)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C26H28F3N3O4/c1-25(2)14-17(20-8-6-18(26(27,28)29)12-22(20)36-25)11-23(34)30-19-7-5-16-15-32(9-3-4-10-33)24(35)31-21(16)13-19/h5-8,11-13,33H,3-4,9-10,14-15H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: XAZGCDFYWYOIOW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide?

The IUPAC name of 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide (CID 72541291) is 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide.

What is the SMILES notation for 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide?

The canonical SMILES for 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide is CC1(C)CC(=CC(=O)Nc2ccc3c(c2)NC(=O)N(CCCCO)C3)c2ccc(C(F)(F)F)cc2O1.

What is the InChIKey of 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide?

The InChIKey is XAZGCDFYWYOIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-25(2)14-17(20-8-6-18(26(27,28)29)12-22(20)36-25)11-23(34)30-19-7-5-16-15-32(9-3-4-10-33)24(35)31-21(16)13-19/h5-8,11-13,33H,3-4,9-10,14-15H2,1-2H3,(H,30,34)(H,31,35).

What are the key properties of 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide?

2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide has a molecular weight of 503.52 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide is sourced from PubChem (CID 72541291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).