dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate

C22H22BrClO5 — CID 26526131

IUPACdimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate
SMILESCC[C@@H](C(=O)c1ccc(Br)cc1)[C@H](c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C22H22BrClO5/c1-4-17(20(25)14-5-9-15(23)10-6-14)18(13-7-11-16(24)12-8-13)19(21(26)28-2)22(27)29-3/h5-12,17-19H,4H2,1-3H3/t17-,18+/m1/s1
InChIKeyACMUTRQCLIARHL-MSOLQXFVSA-N
MW481.77 g/mol
LogP5.06
Rot. Bonds8

About dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate

dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate (PubChem CID 26526131) has the molecular formula C22H22BrClO5 and a molecular weight of 481.77 g/mol. Its IUPAC name is dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate
PubChem CID26526131
Molecular FormulaC22H22BrClO5
Molecular Weight481.77 g/mol
Exact Mass480.03
IUPAC Namedimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate
SMILESCC[C@@H](C(=O)c1ccc(Br)cc1)[C@H](c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C22H22BrClO5/c1-4-17(20(25)14-5-9-15(23)10-6-14)18(13-7-11-16(24)12-8-13)19(21(26)28-2)22(27)29-3/h5-12,17-19H,4H2,1-3H3/t17-,18+/m1/s1
InChIKeyACMUTRQCLIARHL-MSOLQXFVSA-N
XLogP5.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 55.06
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)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate
CID 7321821
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
methyl 2-(4-chlorobenzoyl)-4-oxohexanoate
CID 11219801
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
methyl 2-[1-(4-bromophenyl)propylamino]butanoate
CID 115352622
dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate
CID 66760462
methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate
CID 54908422

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate (CID 26526131) is dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate is CC[C@@H](C(=O)c1ccc(Br)cc1)[C@H](c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate?
The InChIKey is ACMUTRQCLIARHL-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H22BrClO5/c1-4-17(20(25)14-5-9-15(23)10-6-14)18(13-7-11-16(24)12-8-13)19(21(26)28-2)22(27)29-3/h5-12,17-19H,4H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate?
dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate has a molecular weight of 481.77 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate is sourced from PubChem (CID 26526131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).