ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate

C25H22FNO4 — CID 118733591

IUPACethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIInChI=1S/C25H22FNO4/c1-2-31-25(30)24(29)15-23(28)13-12-22-14-20(19-6-4-3-5-7-19)17-27(22)16-18-8-10-21(26)11-9-18/h3-15,17,29H,2,16H2,1H3/b13-12+,24-15-
InChIKeyFMQUECSPXGHIFM-MWIIGANGSA-N
MW419.45 g/mol
LogP4.93
Rot. Bonds8

About ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate

ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (PubChem CID 118733591) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
PubChem CID118733591
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Nameethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIInChI=1S/C25H22FNO4/c1-2-31-25(30)24(29)15-23(28)13-12-22-14-20(19-6-4-3-5-7-19)17-27(22)16-18-8-10-21(26)11-9-18/h3-15,17,29H,2,16H2,1H3/b13-12+,24-15-
InChIKeyFMQUECSPXGHIFM-MWIIGANGSA-N
XLogP4.93
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (CID 118733591) is ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1.
What is the InChIKey of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The InChIKey is FMQUECSPXGHIFM-MWIIGANGSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-2-31-25(30)24(29)15-23(28)13-12-22-14-20(19-6-4-3-5-7-19)17-27(22)16-18-8-10-21(26)11-9-18/h3-15,17,29H,2,16H2,1H3/b13-12+,24-15-.
What are the key properties of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate has a molecular weight of 419.45 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 118733591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).