ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate

C22H23NO4 — CID 1333106

IUPACethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2ccc1=O
InChIInChI=1S/C22H23NO4/c1-5-26-17-9-7-16(8-10-17)23-14(3)18-11-12-21(24)20(22(25)27-6-2)13-19(18)15(23)4/h7-13H,5-6H2,1-4H3
InChIKeyKYKAQPXVKKZRES-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.18
Rot. Bonds5

About ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate

ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate (PubChem CID 1333106) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate
PubChem CID1333106
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nameethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2ccc1=O
InChIInChI=1S/C22H23NO4/c1-5-26-17-9-7-16(8-10-17)23-14(3)18-11-12-21(24)20(22(25)27-6-2)13-19(18)15(23)4/h7-13H,5-6H2,1-4H3
InChIKeyKYKAQPXVKKZRES-UHFFFAOYSA-N
XLogP4.18
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethanone, 1-(4-acetyl-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl)-
CID 183411
ethyl (5E)-4-hydroxy-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
CID 136218797
Diethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxo-2,6-dihydrocyclohepta[c]pyrrole-5,7-dicarboxylate
CID 4684670
[4-(Acetyloxymethyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl acetate
CID 321873
1-[4-Acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 740469
8-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
CID 906417
1H-Pyrrole-3-acetic acid, 2,5-dimethyl-1-(4-ethoxyphenyl)-
CID 206046
1H-Pyrrole-3-acetic acid, 2,5-dimethyl-1-(4-(3-methylbutoxy)phenyl)-
CID 206054
2-cyano-3-(1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 2421134
8-ethoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
CID 708282
2,3,4,5-tetraethyl-1-(4-methoxyphenyl)-1H-pyrrole
CID 49836902
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
CID 2421074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate (CID 1333106) is ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2ccc1=O.
What is the InChIKey of ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate?
The InChIKey is KYKAQPXVKKZRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-5-26-17-9-7-16(8-10-17)23-14(3)18-11-12-21(24)20(22(25)27-6-2)13-19(18)15(23)4/h7-13H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate?
ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5-carboxylate is sourced from PubChem (CID 1333106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).