ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate

C20H21NO4 — CID 145189628

IUPACethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccccc1)C(=O)C(=CO)CCC2
InChIInChI=1S/C20H21NO4/c1-2-25-20(24)17-11-15-9-6-10-16(13-22)19(23)18(15)21(17)12-14-7-4-3-5-8-14/h3-5,7-8,11,13,22H,2,6,9-10,12H2,1H3
InChIKeyMCFJGWDZUVJZPE-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.67
Rot. Bonds4

About ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate

ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate (PubChem CID 145189628) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
PubChem CID145189628
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccccc1)C(=O)C(=CO)CCC2
InChIInChI=1S/C20H21NO4/c1-2-25-20(24)17-11-15-9-6-10-16(13-22)19(23)18(15)21(17)12-14-7-4-3-5-8-14/h3-5,7-8,11,13,22H,2,6,9-10,12H2,1H3
InChIKeyMCFJGWDZUVJZPE-UHFFFAOYSA-N
XLogP3.67
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
CID 122705203
ethyl 1-benzyl-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 162425649
ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
CID 162425709
ethyl 1-[(2,4-dimethylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylate
CID 162425697
ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 162425656
1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid
CID 123448058
ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate
CID 24799321
propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
CID 162425693
ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate
CID 122705237
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate (CID 145189628) is ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate is CCOC(=O)c1cc2c(n1Cc1ccccc1)C(=O)C(=CO)CCC2.
What is the InChIKey of ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate?
The InChIKey is MCFJGWDZUVJZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-25-20(24)17-11-15-9-6-10-16(13-22)19(23)18(15)21(17)12-14-7-4-3-5-8-14/h3-5,7-8,11,13,22H,2,6,9-10,12H2,1H3.
What are the key properties of ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate?
ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 145189628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).