diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate

C19H26O6 — CID 54192722

IUPACdiethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)c1cc(OCC)ccc1OCC
InChIInChI=1S/C19H26O6/c1-6-22-14-10-11-16(23-7-2)15(12-14)13(5)17(18(20)24-8-3)19(21)25-9-4/h10-12H,6-9H2,1-5H3
InChIKeyPJQHCUOWGPWFOU-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.38
Rot. Bonds9

About diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate

diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate (PubChem CID 54192722) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate
PubChem CID54192722
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namediethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)c1cc(OCC)ccc1OCC
InChIInChI=1S/C19H26O6/c1-6-22-14-10-11-16(23-7-2)15(12-14)13(5)17(18(20)24-8-3)19(21)25-9-4/h10-12H,6-9H2,1-5H3
InChIKeyPJQHCUOWGPWFOU-UHFFFAOYSA-N
XLogP3.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-diethoxyphenyl)ethanone
CID 4075332
(4-aminophenyl)-(2,5-diethoxyphenyl)methanone
CID 82267801
2,4-diethoxybenzamide
CID 17145726
ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
CID 82553694
(3-carbonochloridoyl-4-ethoxyphenyl) acetate
CID 139652500
2,4-diethoxybenzoate
CID 6951194
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
methyl 5-ethoxy-2-(2-methylprop-2-enoxy)benzoate
CID 58566599
1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267161
(2,5-diethoxyphenyl)boronic acid
CID 45094210
1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate?
The IUPAC name of diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate (CID 54192722) is diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate?
The canonical SMILES for diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(C)c1cc(OCC)ccc1OCC.
What is the InChIKey of diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate?
The InChIKey is PJQHCUOWGPWFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-6-22-14-10-11-16(23-7-2)15(12-14)13(5)17(18(20)24-8-3)19(21)25-9-4/h10-12H,6-9H2,1-5H3.
What are the key properties of diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate?
diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate has a molecular weight of 350.41 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate is sourced from PubChem (CID 54192722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).