diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate

C18H26O6 — CID 71574869

IUPACdiethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(OCC)c(OCC)c1)C(=O)OCC
InChIInChI=1S/C18H26O6/c1-5-21-15-10-9-13(12-16(15)22-6-2)11-14(17(19)23-7-3)18(20)24-8-4/h9-10,12,14H,5-8,11H2,1-4H3
InChIKeySREWAJAFVOQAAX-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.77
Rot. Bonds10

About diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate

diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate (PubChem CID 71574869) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
PubChem CID71574869
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namediethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(OCC)c(OCC)c1)C(=O)OCC
InChIInChI=1S/C18H26O6/c1-5-21-15-10-9-13(12-16(15)22-6-2)11-14(17(19)23-7-3)18(20)24-8-4/h9-10,12,14H,5-8,11H2,1-4H3
InChIKeySREWAJAFVOQAAX-UHFFFAOYSA-N
XLogP2.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
CID 59114437
1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea
CID 118285034
2-amino-3-(3-ethoxy-4-propoxyphenyl)propanoic acid
CID 170879715
5-(3,4-diethoxyphenyl)-4-methylpentan-2-one
CID 83923565
1-(3-ethoxy-4-propoxyphenyl)propan-2-ol
CID 82161162
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
3-(3,4-diethoxyphenyl)propanamide
CID 28631811
[4-(2-aminobutyl)-2-ethoxyphenyl] acetate
CID 170889343
4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid
CID 82352468
methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
CID 82352083

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate (CID 71574869) is diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(OCC)c(OCC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate?
The InChIKey is SREWAJAFVOQAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-5-21-15-10-9-13(12-16(15)22-6-2)11-14(17(19)23-7-3)18(20)24-8-4/h9-10,12,14H,5-8,11H2,1-4H3.
What are the key properties of diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate?
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate has a molecular weight of 338.40 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 71574869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).