[(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C28H27F2NO7 — CID 161062980

About [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 161062980) has the molecular formula C28H27F2NO7 and a molecular weight of 527.52 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
• PubChem CID: 161062980
• Molecular Formula: C28H27F2NO7
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.18
• IUPAC Name: [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
• SMILES: COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(Oc2ccc(F)cc2)c2ccc(F)cc2)c1OC(C)=O
• InChI: InChI=1S/C28H27F2NO7/c1-16(15-23(33)25-27(37-18(3)32)24(35-4)13-14-31-25)28(34)36-17(2)26(19-5-7-20(29)8-6-19)38-22-11-9-21(30)10-12-22/h5-14,16-17,26H,15H2,1-4H3/t16-,17+,26?/m1/s1
• InChIKey: UDQGNRYNUJUIDS-XUKFFACESA-N
• XLogP: 5.25
• TPSA: 101.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The IUPAC name of [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 161062980) is [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The canonical SMILES for [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(Oc2ccc(F)cc2)c2ccc(F)cc2)c1OC(C)=O.

What is the InChIKey of [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The InChIKey is UDQGNRYNUJUIDS-XUKFFACESA-N. The full InChI is InChI=1S/C28H27F2NO7/c1-16(15-23(33)25-27(37-18(3)32)24(35-4)13-14-31-25)28(34)36-17(2)26(19-5-7-20(29)8-6-19)38-22-11-9-21(30)10-12-22/h5-14,16-17,26H,15H2,1-4H3/t16-,17+,26?/m1/s1.

What are the key properties of [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

[(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 527.52 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 161062980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).