methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate

C25H30O7 — CID 42600506

IUPACmethyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1cc(CC=C(C)C)c(OC)cc1OC)c1ccc(OC)cc1OC
InChIInChI=1S/C25H30O7/c1-15(2)8-9-16-12-19(22(31-6)14-20(16)29-4)24(26)23(25(27)32-7)18-11-10-17(28-3)13-21(18)30-5/h8,10-14,23H,9H2,1-7H3
InChIKeyDPZNGWBNUSAFFZ-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.37
Rot. Bonds10

About methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate

methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate (PubChem CID 42600506) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate
PubChem CID42600506
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Namemethyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1cc(CC=C(C)C)c(OC)cc1OC)c1ccc(OC)cc1OC
InChIInChI=1S/C25H30O7/c1-15(2)8-9-16-12-19(22(31-6)14-20(16)29-4)24(26)23(25(27)32-7)18-11-10-17(28-3)13-21(18)30-5/h8,10-14,23H,9H2,1-7H3
InChIKeyDPZNGWBNUSAFFZ-UHFFFAOYSA-N
XLogP4.37
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]butan-1-one;osmium(1+)
CID 147263623
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738409
methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 112508924
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
CID 112513730
(E)-4-(2,4-dimethoxyphenyl)-5-methylhex-3-en-1-amine
CID 95460067
[(2R)-2-(2,4-dimethoxyphenyl)-3-hydroxypropyl] acetate
CID 54545892
3-(2,4-dimethoxyphenyl)-3-hydroxy-1-(2,3,4-trimethoxyphenyl)propan-1-one
CID 10926906
1-(2,4-dimethoxyphenyl)-2-ethylbutan-1-one
CID 114971207

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate (CID 42600506) is methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate is COC(=O)C(C(=O)c1cc(CC=C(C)C)c(OC)cc1OC)c1ccc(OC)cc1OC.
What is the InChIKey of methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate?
The InChIKey is DPZNGWBNUSAFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7/c1-15(2)8-9-16-12-19(22(31-6)14-20(16)29-4)24(26)23(25(27)32-7)18-11-10-17(28-3)13-21(18)30-5/h8,10-14,23H,9H2,1-7H3.
What are the key properties of methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate?
methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate has a molecular weight of 442.51 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 42600506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).