dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate

C21H20ClFO5 — CID 7323322

IUPACdimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20ClFO5/c1-12(19(24)14-6-10-16(23)11-7-14)17(13-4-8-15(22)9-5-13)18(20(25)27-2)21(26)28-3/h4-12,17-18H,1-3H3/t12-,17+/m1/s1
InChIKeyDHEZNKQKDUUNSG-PXAZEXFGSA-N
MW406.84 g/mol
LogP4.04
Rot. Bonds7

About dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate

dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate (PubChem CID 7323322) has the molecular formula C21H20ClFO5 and a molecular weight of 406.84 g/mol. Its IUPAC name is dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate
PubChem CID7323322
Molecular FormulaC21H20ClFO5
Molecular Weight406.84 g/mol
Exact Mass406.10
IUPAC Namedimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20ClFO5/c1-12(19(24)14-6-10-16(23)11-7-14)17(13-4-8-15(22)9-5-13)18(20(25)27-2)21(26)28-3/h4-12,17-18H,1-3H3/t12-,17+/m1/s1
InChIKeyDHEZNKQKDUUNSG-PXAZEXFGSA-N
XLogP4.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate
CID 7321821
dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate
CID 26526131
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341
[4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7931102

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate (CID 7323322) is dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)c1ccc(F)cc1.
What is the InChIKey of dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate?
The InChIKey is DHEZNKQKDUUNSG-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H20ClFO5/c1-12(19(24)14-6-10-16(23)11-7-14)17(13-4-8-15(22)9-5-13)18(20(25)27-2)21(26)28-3/h4-12,17-18H,1-3H3/t12-,17+/m1/s1.
What are the key properties of dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate?
dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate has a molecular weight of 406.84 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate is sourced from PubChem (CID 7323322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).