ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate

C25H22FNO4 — CID 118733593

IUPACethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIInChI=1S/C25H22FNO4/c1-2-31-25(30)24(29)14-22(28)13-10-20-16-27(15-18-8-11-21(26)12-9-18)17-23(20)19-6-4-3-5-7-19/h3-14,16-17,29H,2,15H2,1H3/b13-10+,24-14-
InChIKeyDYFWELUUKCUMJF-WBSMNGCKSA-N
MW419.45 g/mol
LogP4.93
Rot. Bonds8

About ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate

ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (PubChem CID 118733593) 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-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
PubChem CID118733593
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Nameethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIInChI=1S/C25H22FNO4/c1-2-31-25(30)24(29)14-22(28)13-10-20-16-27(15-18-8-11-21(26)12-9-18)17-23(20)19-6-4-3-5-7-19/h3-14,16-17,29H,2,15H2,1H3/b13-10+,24-14-
InChIKeyDYFWELUUKCUMJF-WBSMNGCKSA-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'}

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Related Compounds

ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-hexa-2,5-dienoate
CID 72710939
ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-hexa-2,5-dienoate
CID 72711158
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 118733585
(Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 118733596
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 118733601
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 118733603
ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
CID 118733588
ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
CID 118733589
ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
CID 118733591
(E)-6-[1-[(4-fluorophenyl)methyl]-4-phenyl-pyrrol-3-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278355
ethyl (2Z,5E)-6-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-hexa-2,5-dienoate
CID 72710937
ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-hexa-2,5-dienoate
CID 72710938

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (CID 118733593) is ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is CCOC(=O)/C(O)=C/C(=O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1.
What is the InChIKey of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The InChIKey is DYFWELUUKCUMJF-WBSMNGCKSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-2-31-25(30)24(29)14-22(28)13-10-20-16-27(15-18-8-11-21(26)12-9-18)17-23(20)19-6-4-3-5-7-19/h3-14,16-17,29H,2,15H2,1H3/b13-10+,24-14-.
What are the key properties of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-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-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 118733593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).