[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C26H25ClFNO6 — CID 160743884

IUPAC[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(Oc2ccccc2)c2ccc(F)cc2Cl)c1O
InChIInChI=1S/C26H25ClFNO6/c1-15(13-21(30)23-24(31)22(33-3)11-12-29-23)26(32)34-16(2)25(35-18-7-5-4-6-8-18)19-10-9-17(28)14-20(19)27/h4-12,14-16,25,31H,13H2,1-3H3/t15-,16+,25?/m1/s1
InChIKeyRVYCDWQPLGMGOK-WQXGNCJSSA-N
MW501.94 g/mol
LogP5.55
Rot. Bonds10

About [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 160743884) has the molecular formula C26H25ClFNO6 and a molecular weight of 501.94 g/mol. Its IUPAC name is [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID160743884
Molecular FormulaC26H25ClFNO6
Molecular Weight501.94 g/mol
Exact Mass501.14
IUPAC Name[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(Oc2ccccc2)c2ccc(F)cc2Cl)c1O
InChIInChI=1S/C26H25ClFNO6/c1-15(13-21(30)23-24(31)22(33-3)11-12-29-23)26(32)34-16(2)25(35-18-7-5-4-6-8-18)19-10-9-17(28)14-20(19)27/h4-12,14-16,25,31H,13H2,1-3H3/t15-,16+,25?/m1/s1
InChIKeyRVYCDWQPLGMGOK-WQXGNCJSSA-N
XLogP5.55
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.94
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(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-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 152889250
[(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,3R)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694
[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160638416
[(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162145612
[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229
[(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158940143
[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158898811
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159699667
[(2S,3S)-3-(2,4-dimethylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157306977

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(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) is [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(Oc2ccccc2)c2ccc(F)cc2Cl)c1O.
What is the InChIKey of [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is RVYCDWQPLGMGOK-WQXGNCJSSA-N. The full InChI is InChI=1S/C26H25ClFNO6/c1-15(13-21(30)23-24(31)22(33-3)11-12-29-23)26(32)34-16(2)25(35-18-7-5-4-6-8-18)19-10-9-17(28)14-20(19)27/h4-12,14-16,25,31H,13H2,1-3H3/t15-,16+,25?/m1/s1.
What are the key properties of [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 501.94 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 160743884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).