[(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C28H27F2NO7 — CID 152889250

IUPAC[(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccccc2)c2ccc(F)cc2F)c1OC(C)=O
InChIInChI=1S/C28H27F2NO7/c1-16(14-23(33)25-27(37-18(3)32)24(35-4)12-13-31-25)28(34)36-17(2)26(38-20-8-6-5-7-9-20)21-11-10-19(29)15-22(21)30/h5-13,15-17,26H,14H2,1-4H3/t16-,17+,26+/m1/s1
InChIKeyUDCSONAIKZKEFN-XJCBTKLQSA-N
MW527.52 g/mol
LogP5.25
Rot. Bonds11

About [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 152889250) has the molecular formula C28H27F2NO7 and a molecular weight of 527.52 g/mol. Its IUPAC name is [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID152889250
Molecular FormulaC28H27F2NO7
Molecular Weight527.52 g/mol
Exact Mass527.18
IUPAC Name[(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccccc2)c2ccc(F)cc2F)c1OC(C)=O
InChIInChI=1S/C28H27F2NO7/c1-16(14-23(33)25-27(37-18(3)32)24(35-4)12-13-31-25)28(34)36-17(2)26(38-20-8-6-5-7-9-20)21-11-10-19(29)15-22(21)30/h5-13,15-17,26H,14H2,1-4H3/t16-,17+,26+/m1/s1
InChIKeyUDCSONAIKZKEFN-XJCBTKLQSA-N
XLogP5.25
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162151534
[(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161062980
[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160743884
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988
[(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158470473
[4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 148962766
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157083794
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147851470
[(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 148560077
[(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
CID 158225469
[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 149064803

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 152889250) is [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-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@H](Oc2ccccc2)c2ccc(F)cc2F)c1OC(C)=O.
What is the InChIKey of [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is UDCSONAIKZKEFN-XJCBTKLQSA-N. The full InChI is InChI=1S/C28H27F2NO7/c1-16(14-23(33)25-27(37-18(3)32)24(35-4)12-13-31-25)28(34)36-17(2)26(38-20-8-6-5-7-9-20)21-11-10-19(29)15-22(21)30/h5-13,15-17,26H,14H2,1-4H3/t16-,17+,26+/m1/s1.
What are the key properties of [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-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 [(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 152889250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).