dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate

C22H22O8 — CID 11165893

IUPACdimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
SMILESCOC(=O)C(C(=O)C(=O)C(C(=O)OC)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H22O8/c1-27-15-9-5-13(6-10-15)17(21(25)29-3)19(23)20(24)18(22(26)30-4)14-7-11-16(28-2)12-8-14/h5-12,17-18H,1-4H3
InChIKeyBJIIGROSTKKSLI-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.06
Rot. Bonds9

About dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate

dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate (PubChem CID 11165893) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate.

Molecular Properties

Compound Namedimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
PubChem CID11165893
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Namedimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
SMILESCOC(=O)C(C(=O)C(=O)C(C(=O)OC)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H22O8/c1-27-15-9-5-13(6-10-15)17(21(25)29-3)19(23)20(24)18(22(26)30-4)14-7-11-16(28-2)12-8-14/h5-12,17-18H,1-4H3
InChIKeyBJIIGROSTKKSLI-UHFFFAOYSA-N
XLogP2.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
CID 88961149
CID 88961149
methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate
CID 135055623
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetate
CID 132582668
methyl 2-fluoro-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 105485252
methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate
CID 138393821
methyl 2-acetylsulfanyl-2-(4-methoxyphenyl)acetate
CID 10934044
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
CID 142461311
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
methyl 2-amino-2-(6-methoxynaphthalen-2-yl)acetate
CID 54022420
(2S)-2-amino-2-(4-methoxyphenyl)acetamide
CID 54341108

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate?
The IUPAC name of dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate (CID 11165893) is dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate.
What is the SMILES notation for dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate?
The canonical SMILES for dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate is COC(=O)C(C(=O)C(=O)C(C(=O)OC)c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate?
The InChIKey is BJIIGROSTKKSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8/c1-27-15-9-5-13(6-10-15)17(21(25)29-3)19(23)20(24)18(22(26)30-4)14-7-11-16(28-2)12-8-14/h5-12,17-18H,1-4H3.
What are the key properties of dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate?
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate has a molecular weight of 414.41 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate is sourced from PubChem (CID 11165893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).