(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate

C32H26F5N3O5 — CID 15079302

About (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate

(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate (PubChem CID 15079302) has the molecular formula C32H26F5N3O5 and a molecular weight of 627.57 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate
• PubChem CID: 15079302
• Molecular Formula: C32H26F5N3O5
• Molecular Weight: 627.57 g/mol
• Exact Mass: 627.18
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate
• SMILES: C#CCN(Cc1ccc2nc(C)n(COC(=O)C(C)(C)C)c(=O)c2c1)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C32H26F5N3O5/c1-6-13-39(20-10-8-19(9-11-20)30(42)45-28-26(36)24(34)23(33)25(35)27(28)37)15-18-7-12-22-21(14-18)29(41)40(17(2)38-22)16-44-31(43)32(3,4)5/h1,7-12,14H,13,15-16H2,2-5H3
• InChIKey: UUFLQVGTINKAHN-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate (CID 15079302) is (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate is C#CCN(Cc1ccc2nc(C)n(COC(=O)C(C)(C)C)c(=O)c2c1)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?

The InChIKey is UUFLQVGTINKAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F5N3O5/c1-6-13-39(20-10-8-19(9-11-20)30(42)45-28-26(36)24(34)23(33)25(35)27(28)37)15-18-7-12-22-21(14-18)29(41)40(17(2)38-22)16-44-31(43)32(3,4)5/h1,7-12,14H,13,15-16H2,2-5H3.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?

(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate has a molecular weight of 627.57 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate is sourced from PubChem (CID 15079302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).