4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one

C20H21NO2 — CID 794665

IUPAC4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(-c3ccc(C)cc3)c(C)c12
InChIInChI=1S/C20H21NO2/c1-5-23-18-8-6-7-17(22)19-14(3)21(15(4)20(18)19)16-11-9-13(2)10-12-16/h6-12H,5H2,1-4H3
InChIKeyYGOAJCJLRGBPMJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.31
Rot. Bonds3

About 4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one

4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one (PubChem CID 794665) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one.

Molecular Properties

Compound Name4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one
PubChem CID794665
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(-c3ccc(C)cc3)c(C)c12
InChIInChI=1S/C20H21NO2/c1-5-23-18-8-6-7-17(22)19-14(3)21(15(4)20(18)19)16-11-9-13(2)10-12-16/h6-12H,5H2,1-4H3
InChIKeyYGOAJCJLRGBPMJ-UHFFFAOYSA-N
XLogP4.31
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one?
The IUPAC name of 4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one (CID 794665) is 4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one.
What is the SMILES notation for 4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one?
The canonical SMILES for 4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one is CCOc1cccc(=O)c2c(C)n(-c3ccc(C)cc3)c(C)c12.
What is the InChIKey of 4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one?
The InChIKey is YGOAJCJLRGBPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-5-23-18-8-6-7-17(22)19-14(3)21(15(4)20(18)19)16-11-9-13(2)10-12-16/h6-12H,5H2,1-4H3.
What are the key properties of 4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one?
4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one has a molecular weight of 307.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-8-one is sourced from PubChem (CID 794665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).