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

C22H23ClO5 — CID 7321821

IUPACdimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23ClO5/c1-13-5-7-16(8-6-13)20(24)14(2)18(15-9-11-17(23)12-10-15)19(21(25)27-3)22(26)28-4/h5-12,14,18-19H,1-4H3/t14-,18-/m1/s1
InChIKeyAGZBEALVOQHHPK-RDTXWAMCSA-N
MW402.87 g/mol
LogP4.21
Rot. Bonds7

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

dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate (PubChem CID 7321821) has the molecular formula C22H23ClO5 and a molecular weight of 402.87 g/mol. Its IUPAC name is dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate
PubChem CID7321821
Molecular FormulaC22H23ClO5
Molecular Weight402.87 g/mol
Exact Mass402.12
IUPAC Namedimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23ClO5/c1-13-5-7-16(8-6-13)20(24)14(2)18(15-9-11-17(23)12-10-15)19(21(25)27-3)22(26)28-4/h5-12,14,18-19H,1-4H3/t14-,18-/m1/s1
InChIKeyAGZBEALVOQHHPK-RDTXWAMCSA-N
XLogP4.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 54.21
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-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate
CID 7323322
dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate
CID 26526131
N-(4-chlorophenyl)-3-methyl-2,4-bis(4-methylphenyl)-4-oxobutanamide
CID 10740078
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43413028
N-[1-chloro-2-(4-chlorophenyl)-2-oxoethyl]-4-methylbenzamide
CID 23583750
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate (CID 7321821) is dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate?
The InChIKey is AGZBEALVOQHHPK-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H23ClO5/c1-13-5-7-16(8-6-13)20(24)14(2)18(15-9-11-17(23)12-10-15)19(21(25)27-3)22(26)28-4/h5-12,14,18-19H,1-4H3/t14-,18-/m1/s1.
What are the key properties of dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate?
dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate has a molecular weight of 402.87 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate is sourced from PubChem (CID 7321821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).