[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate

C58H59BrF4N2O14 — CID 161450651

About [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate (PubChem CID 161450651) has the molecular formula C58H59BrF4N2O14 and a molecular weight of 1164.01 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate
• PubChem CID: 161450651
• Molecular Formula: C58H59BrF4N2O14
• Molecular Weight: 1164.01 g/mol
• Exact Mass: 1162.31
• IUPAC Name: [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate
• SMILES: CC(=O)OCBr.COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1O.COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OCOC(C)=O
• InChI: InChI=1S/C29H29F2NO7.C26H25F2NO5.C3H5BrO2/c1-17(15-24(34)27-28(38-16-37-19(3)33)25(36-4)13-14-32-27)29(35)39-18(2)26(20-5-9-22(30)10-6-20)21-7-11-23(31)12-8-21;1-15(14-21(30)24-25(31)22(33-3)12-13-29-24)26(32)34-16(2)23(17-4-8-19(27)9-5-17)18-6-10-20(28)11-7-18;1-3(5)6-2-4/h5-14,17-18,26H,15-16H2,1-4H3;4-13,15-16,23,31H,14H2,1-3H3;2H2,1H3/t17-,18+;15-,16+;/m11./s1
• InChIKey: WAMGYSYWUMGDJW-UOWJNTBASA-N
• XLogP: 11.19
• TPSA: 213.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.01
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate?

The IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate (CID 161450651) is [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate.

What is the SMILES notation for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate?

The canonical SMILES for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate is CC(=O)OCBr.COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1O.COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OCOC(C)=O.

What is the InChIKey of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate?

The InChIKey is WAMGYSYWUMGDJW-UOWJNTBASA-N. The full InChI is InChI=1S/C29H29F2NO7.C26H25F2NO5.C3H5BrO2/c1-17(15-24(34)27-28(38-16-37-19(3)33)25(36-4)13-14-32-27)29(35)39-18(2)26(20-5-9-22(30)10-6-20)21-7-11-23(31)12-8-21;1-15(14-21(30)24-25(31)22(33-3)12-13-29-24)26(32)34-16(2)23(17-4-8-19(27)9-5-17)18-6-10-20(28)11-7-18;1-3(5)6-2-4/h5-14,17-18,26H,15-16H2,1-4H3;4-13,15-16,23,31H,14H2,1-3H3;2H2,1H3/t17-,18+;15-,16+;/m11./s1.

What are the key properties of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate?

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate has a molecular weight of 1164.01 g/mol, XLogP of 11.19, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate is sourced from PubChem (CID 161450651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).