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

C23H18FNO4 — CID 118733603

IUPAC(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIInChI=1S/C23H18FNO4/c24-19-9-6-16(7-10-19)13-25-14-18(8-11-20(26)12-22(27)23(28)29)21(15-25)17-4-2-1-3-5-17/h1-12,14-15,27H,13H2,(H,28,29)/b11-8+,22-12-
InChIKeyIMCFPGQKZQAKLC-KJMLGPIDSA-N
MW391.40 g/mol
LogP4.45
Rot. Bonds7

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

(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (PubChem CID 118733603) has the molecular formula C23H18FNO4 and a molecular weight of 391.40 g/mol. Its IUPAC name is (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
PubChem CID118733603
Molecular FormulaC23H18FNO4
Molecular Weight391.40 g/mol
Exact Mass391.12
IUPAC Name(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIInChI=1S/C23H18FNO4/c24-19-9-6-16(7-10-19)13-25-14-18(8-11-20(26)12-22(27)23(28)29)21(15-25)17-4-2-1-3-5-17/h1-12,14-15,27H,13H2,(H,28,29)/b11-8+,22-12-
InChIKeyIMCFPGQKZQAKLC-KJMLGPIDSA-N
XLogP4.45
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

CID 72710939
CID 72710939
CID 118733585
CID 118733585
CID 118733596
CID 118733596
CID 118733599
CID 118733599
CID 118733600
CID 118733600
CID 118733601
CID 118733601
CID 135541340
CID 135541340
CID 135993377
CID 135993377
CID 118733591
CID 118733591
CID 118733593
CID 118733593
CID 169422757
CID 169422757
CID 5278355
CID 5278355

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (CID 118733603) is (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is O=C(/C=C(\O)C(=O)O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1.
What is the InChIKey of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The InChIKey is IMCFPGQKZQAKLC-KJMLGPIDSA-N. The full InChI is InChI=1S/C23H18FNO4/c24-19-9-6-16(7-10-19)13-25-14-18(8-11-20(26)12-22(27)23(28)29)21(15-25)17-4-2-1-3-5-17/h1-12,14-15,27H,13H2,(H,28,29)/b11-8+,22-12-.
What are the key properties of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid has a molecular weight of 391.40 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 118733603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).