methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

C16H14ClFO5 — CID 97265416

IUPACmethyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(F)c(Cl)c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C16H14ClFO5/c1-8-5-13(19)15(21)16(23-8)10(7-14(20)22-2)9-3-4-12(18)11(17)6-9/h3-6,10,21H,7H2,1-2H3/t10-/m1/s1
InChIKeyKJXRTCRTGLUWGD-SNVBAGLBSA-N
MW340.73 g/mol
LogP3.14
Rot. Bonds4

About methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (PubChem CID 97265416) has the molecular formula C16H14ClFO5 and a molecular weight of 340.73 g/mol. Its IUPAC name is methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
PubChem CID97265416
Molecular FormulaC16H14ClFO5
Molecular Weight340.73 g/mol
Exact Mass340.05
IUPAC Namemethyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(F)c(Cl)c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C16H14ClFO5/c1-8-5-13(19)15(21)16(23-8)10(7-14(20)22-2)9-3-4-12(18)11(17)6-9/h3-6,10,21H,7H2,1-2H3/t10-/m1/s1
InChIKeyKJXRTCRTGLUWGD-SNVBAGLBSA-N
XLogP3.14
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trifluorophenyl)propanoate
CID 71706490
methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
CID 97424070
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97424811
methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265333
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methylfuran-2-yl)propanoate
CID 71826302
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 97424381
methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71827391
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 71705981
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 97265461

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The IUPAC name of methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (CID 97265416) is methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is COC(=O)C[C@H](c1ccc(F)c(Cl)c1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The InChIKey is KJXRTCRTGLUWGD-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14ClFO5/c1-8-5-13(19)15(21)16(23-8)10(7-14(20)22-2)9-3-4-12(18)11(17)6-9/h3-6,10,21H,7H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate has a molecular weight of 340.73 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is sourced from PubChem (CID 97265416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).