ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate

C36H37N3O3 — CID 139958451

IUPACethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)C1=CC=CC=CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C36H37N3O3/c1-6-42-36(41)33-32(35(40)37-34(33)28-14-10-9-11-15-28)17-13-8-7-12-16-31(26-18-22-29(23-19-26)38(2)3)27-20-24-30(25-21-27)39(4)5/h7-25H,6H2,1-5H3,(H,37,40)
InChIKeyXABQWEQFICRJPL-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.39
Rot. Bonds10

About ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate

ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 139958451) has the molecular formula C36H37N3O3 and a molecular weight of 559.71 g/mol. Its IUPAC name is ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate
PubChem CID139958451
Molecular FormulaC36H37N3O3
Molecular Weight559.71 g/mol
Exact Mass559.28
IUPAC Nameethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)C1=CC=CC=CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C36H37N3O3/c1-6-42-36(41)33-32(35(40)37-34(33)28-14-10-9-11-15-28)17-13-8-7-12-16-31(26-18-22-29(23-19-26)38(2)3)27-20-24-30(25-21-27)39(4)5/h7-25H,6H2,1-5H3,(H,37,40)
InChIKeyXABQWEQFICRJPL-UHFFFAOYSA-N
XLogP6.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate (CID 139958451) is ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)C1=CC=CC=CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is XABQWEQFICRJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O3/c1-6-42-36(41)33-32(35(40)37-34(33)28-14-10-9-11-15-28)17-13-8-7-12-16-31(26-18-22-29(23-19-26)38(2)3)27-20-24-30(25-21-27)39(4)5/h7-25H,6H2,1-5H3,(H,37,40).
What are the key properties of ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate?
ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 139958451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).