diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate

C25H27NO6 — CID 4684670

IUPACdiethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
SMILESCCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2cc(C(=O)OCC)c1=O
InChIInChI=1S/C25H27NO6/c1-6-30-18-11-9-17(10-12-18)26-15(4)19-13-21(24(28)31-7-2)23(27)22(25(29)32-8-3)14-20(19)16(26)5/h9-14H,6-8H2,1-5H3
InChIKeyMTOLYDMVKUZBLK-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.36
Rot. Bonds7

About diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate

diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate (PubChem CID 4684670) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
PubChem CID4684670
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namediethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
SMILESCCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2cc(C(=O)OCC)c1=O
InChIInChI=1S/C25H27NO6/c1-6-30-18-11-9-17(10-12-18)26-15(4)19-13-21(24(28)31-7-2)23(27)22(25(29)32-8-3)14-20(19)16(26)5/h9-14H,6-8H2,1-5H3
InChIKeyMTOLYDMVKUZBLK-UHFFFAOYSA-N
XLogP4.36
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate?
The IUPAC name of diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate (CID 4684670) is diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate?
The canonical SMILES for diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate is CCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2cc(C(=O)OCC)c1=O.
What is the InChIKey of diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate?
The InChIKey is MTOLYDMVKUZBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-6-30-18-11-9-17(10-12-18)26-15(4)19-13-21(24(28)31-7-2)23(27)22(25(29)32-8-3)14-20(19)16(26)5/h9-14H,6-8H2,1-5H3.
What are the key properties of diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate?
diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate has a molecular weight of 437.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate is sourced from PubChem (CID 4684670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).