dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate

C21H25NO5 — CID 22013881

IUPACdimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate
SMILESCCc1ccc(CCOc2ccc(CC(C(=O)OC)C(=O)OC)cc2)nc1
InChIInChI=1S/C21H25NO5/c1-4-15-5-8-17(22-14-15)11-12-27-18-9-6-16(7-10-18)13-19(20(23)25-2)21(24)26-3/h5-10,14,19H,4,11-13H2,1-3H3
InChIKeyVCEAZZKRWRQVMM-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.77
Rot. Bonds9

About dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate

dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate (PubChem CID 22013881) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate
PubChem CID22013881
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namedimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate
SMILESCCc1ccc(CCOc2ccc(CC(C(=O)OC)C(=O)OC)cc2)nc1
InChIInChI=1S/C21H25NO5/c1-4-15-5-8-17(22-14-15)11-12-27-18-9-6-16(7-10-18)13-19(20(23)25-2)21(24)26-3/h5-10,14,19H,4,11-13H2,1-3H3
InChIKeyVCEAZZKRWRQVMM-UHFFFAOYSA-N
XLogP2.77
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate (CID 22013881) is dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate is CCc1ccc(CCOc2ccc(CC(C(=O)OC)C(=O)OC)cc2)nc1.
What is the InChIKey of dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate?
The InChIKey is VCEAZZKRWRQVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-15-5-8-17(22-14-15)11-12-27-18-9-6-16(7-10-18)13-19(20(23)25-2)21(24)26-3/h5-10,14,19H,4,11-13H2,1-3H3.
What are the key properties of dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate?
dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate has a molecular weight of 371.43 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 22013881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).