dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate

C22H23ClO7 — CID 66760462

IUPACdimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate
SMILESCOCOc1ccc(C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C22H23ClO7/c1-27-13-30-17-10-6-15(7-11-17)19(24)12-18(14-4-8-16(23)9-5-14)20(21(25)28-2)22(26)29-3/h4-11,18,20H,12-13H2,1-3H3
InChIKeyBZWBMTQAEPILLJ-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.64
Rot. Bonds10

About dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate

dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate (PubChem CID 66760462) has the molecular formula C22H23ClO7 and a molecular weight of 434.87 g/mol. Its IUPAC name is dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate
PubChem CID66760462
Molecular FormulaC22H23ClO7
Molecular Weight434.87 g/mol
Exact Mass434.11
IUPAC Namedimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate
SMILESCOCOc1ccc(C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C22H23ClO7/c1-27-13-30-17-10-6-15(7-11-17)19(24)12-18(14-4-8-16(23)9-5-14)20(21(25)28-2)22(26)29-3/h4-11,18,20H,12-13H2,1-3H3
InChIKeyBZWBMTQAEPILLJ-UHFFFAOYSA-N
XLogP3.64
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 132527286
dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate
CID 62706789
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
methyl (2S)-2-amino-3-(4-chlorophenoxy)propanoate
CID 99737689
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate
CID 122393832
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate (CID 66760462) is dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate is COCOc1ccc(C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate?
The InChIKey is BZWBMTQAEPILLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO7/c1-27-13-30-17-10-6-15(7-11-17)19(24)12-18(14-4-8-16(23)9-5-14)20(21(25)28-2)22(26)29-3/h4-11,18,20H,12-13H2,1-3H3.
What are the key properties of dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate?
dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate has a molecular weight of 434.87 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate is sourced from PubChem (CID 66760462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).