7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

C28H24ClF3N5O4P — CID 172537823

About 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (PubChem CID 172537823) has the molecular formula C28H24ClF3N5O4P and a molecular weight of 617.95 g/mol. Its IUPAC name is 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
• PubChem CID: 172537823
• Molecular Formula: C28H24ClF3N5O4P
• Molecular Weight: 617.95 g/mol
• Exact Mass: 617.12
• IUPAC Name: 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
• SMILES: COc1cc(-c2cc(P(C)(C)=O)ccc2Cl)cc2c1c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C28H24ClF3N5O4P/c1-35-14-33-24(34-35)13-37-27(38)25-22(36(28(37)39)12-15-7-20(30)26(32)21(31)8-15)9-16(10-23(25)41-2)18-11-17(42(3,4)40)5-6-19(18)29/h5-11,14H,12-13H2,1-4H3
• InChIKey: WSOSTVZAIWZWDN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 101.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.95
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The IUPAC name of 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (CID 172537823) is 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

What is the SMILES notation for 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The canonical SMILES for 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is COc1cc(-c2cc(P(C)(C)=O)ccc2Cl)cc2c1c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The InChIKey is WSOSTVZAIWZWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N5O4P/c1-35-14-33-24(34-35)13-37-27(38)25-22(36(28(37)39)12-15-7-20(30)26(32)21(31)8-15)9-16(10-23(25)41-2)18-11-17(42(3,4)40)5-6-19(18)29/h5-11,14H,12-13H2,1-4H3.

What are the key properties of 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione has a molecular weight of 617.95 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 172537823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).