7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one

C26H20ClF2N5O3 — CID 18975216

About 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one

7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one (PubChem CID 18975216) has the molecular formula C26H20ClF2N5O3 and a molecular weight of 523.93 g/mol. Its IUPAC name is 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
• PubChem CID: 18975216
• Molecular Formula: C26H20ClF2N5O3
• Molecular Weight: 523.93 g/mol
• Exact Mass: 523.12
• IUPAC Name: 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
• SMILES: CC(n1cnc2cc(Oc3ccc(Cl)cc3)ccc2c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C26H20ClF2N5O3/c1-16(26(36,12-33-14-30-13-32-33)22-9-4-18(28)10-23(22)29)34-15-31-24-11-20(7-8-21(24)25(34)35)37-19-5-2-17(27)3-6-19/h2-11,13-16,36H,12H2,1H3
• InChIKey: DRUWFYYMGRFHGH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.93
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one?

The IUPAC name of 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one (CID 18975216) is 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one.

What is the SMILES notation for 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one?

The canonical SMILES for 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one is CC(n1cnc2cc(Oc3ccc(Cl)cc3)ccc2c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one?

The InChIKey is DRUWFYYMGRFHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N5O3/c1-16(26(36,12-33-14-30-13-32-33)22-9-4-18(28)10-23(22)29)34-15-31-24-11-20(7-8-21(24)25(34)35)37-19-5-2-17(27)3-6-19/h2-11,13-16,36H,12H2,1H3.

What are the key properties of 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one?

7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one has a molecular weight of 523.93 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 18975216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).