methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate

C24H19ClF3N3O6 — CID 66697039

About methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate

methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate (PubChem CID 66697039) has the molecular formula C24H19ClF3N3O6 and a molecular weight of 537.88 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate
• PubChem CID: 66697039
• Molecular Formula: C24H19ClF3N3O6
• Molecular Weight: 537.88 g/mol
• Exact Mass: 537.09
• IUPAC Name: methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(Oc2ccc(C(C)C(O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)nc1
• InChI: InChI=1S/C24H19ClF3N3O6/c1-12(23(34,24(26,27)28)14-4-7-19-18(8-14)31(2)22(33)37-19)16-6-5-15(9-17(16)25)36-21-29-10-13(11-30-21)20(32)35-3/h4-12,34H,1-3H3
• InChIKey: BWBSSSZOGRWSLP-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 116.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.88
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate?

The IUPAC name of methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate (CID 66697039) is methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate is COC(=O)c1cnc(Oc2ccc(C(C)C(O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)nc1.

What is the InChIKey of methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate?

The InChIKey is BWBSSSZOGRWSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O6/c1-12(23(34,24(26,27)28)14-4-7-19-18(8-14)31(2)22(33)37-19)16-6-5-15(9-17(16)25)36-21-29-10-13(11-30-21)20(32)35-3/h4-12,34H,1-3H3.

What are the key properties of methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate?

methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate has a molecular weight of 537.88 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate is sourced from PubChem (CID 66697039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).