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

C25H20FNO5 — CID 118733589

IUPACethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1
InChIInChI=1S/C25H20FNO5/c1-2-32-25(31)23(29)15-22(28)13-12-21-14-18(16-27(21)20-6-4-3-5-7-20)24(30)17-8-10-19(26)11-9-17/h3-16,29H,2H2,1H3/b13-12+,23-15-
InChIKeyFKGPUWHLZAWVBY-UNMKBGRBSA-N
MW433.44 g/mol
LogP4.43
Rot. Bonds8

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

ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (PubChem CID 118733589) has the molecular formula C25H20FNO5 and a molecular weight of 433.44 g/mol. Its IUPAC name is ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
PubChem CID118733589
Molecular FormulaC25H20FNO5
Molecular Weight433.44 g/mol
Exact Mass433.13
IUPAC Nameethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1
InChIInChI=1S/C25H20FNO5/c1-2-32-25(31)23(29)15-22(28)13-12-21-14-18(16-27(21)20-6-4-3-5-7-20)24(30)17-8-10-19(26)11-9-17/h3-16,29H,2H2,1H3/b13-12+,23-15-
InChIKeyFKGPUWHLZAWVBY-UNMKBGRBSA-N
XLogP4.43
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (CID 118733589) is ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1.
What is the InChIKey of ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The InChIKey is FKGPUWHLZAWVBY-UNMKBGRBSA-N. The full InChI is InChI=1S/C25H20FNO5/c1-2-32-25(31)23(29)15-22(28)13-12-21-14-18(16-27(21)20-6-4-3-5-7-20)24(30)17-8-10-19(26)11-9-17/h3-16,29H,2H2,1H3/b13-12+,23-15-.
What are the key properties of ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate has a molecular weight of 433.44 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 118733589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).