dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

C22H25NO6 — CID 134949174

IUPACdimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCCOc1ccccc1-n1c(C)c2c(c(C)c1=O)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C22H25NO6/c1-6-29-18-10-8-7-9-17(18)23-14(3)16-12-22(20(25)27-4,21(26)28-5)11-15(16)13(2)19(23)24/h7-10H,6,11-12H2,1-5H3
InChIKeyJITUZYSWOLJECI-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.28
Rot. Bonds5

About dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 134949174) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID134949174
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namedimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCCOc1ccccc1-n1c(C)c2c(c(C)c1=O)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C22H25NO6/c1-6-29-18-10-8-7-9-17(18)23-14(3)16-12-22(20(25)27-4,21(26)28-5)11-15(16)13(2)19(23)24/h7-10H,6,11-12H2,1-5H3
InChIKeyJITUZYSWOLJECI-UHFFFAOYSA-N
XLogP2.28
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 134949174) is dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is CCOc1ccccc1-n1c(C)c2c(c(C)c1=O)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is JITUZYSWOLJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-6-29-18-10-8-7-9-17(18)23-14(3)16-12-22(20(25)27-4,21(26)28-5)11-15(16)13(2)19(23)24/h7-10H,6,11-12H2,1-5H3.
What are the key properties of dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 399.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 134949174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).