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

C23H18FNO4 — CID 118733601

IUPAC(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIInChI=1S/C23H18FNO4/c24-19-8-6-16(7-9-19)14-25-15-18(17-4-2-1-3-5-17)12-20(25)10-11-21(26)13-22(27)23(28)29/h1-13,15,27H,14H2,(H,28,29)/b11-10+,22-13-
InChIKeyZKXLYZRRHRYSKC-SNOGGGIRSA-N
MW391.40 g/mol
LogP4.45
Rot. Bonds7

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

(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (PubChem CID 118733601) 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-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
PubChem CID118733601
Molecular FormulaC23H18FNO4
Molecular Weight391.40 g/mol
Exact Mass391.12
IUPAC Name(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIInChI=1S/C23H18FNO4/c24-19-8-6-16(7-9-19)14-25-15-18(17-4-2-1-3-5-17)12-20(25)10-11-21(26)13-22(27)23(28)29/h1-13,15,27H,14H2,(H,28,29)/b11-10+,22-13-
InChIKeyZKXLYZRRHRYSKC-SNOGGGIRSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (CID 118733601) is (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is O=C(/C=C(\O)C(=O)O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1.
What is the InChIKey of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The InChIKey is ZKXLYZRRHRYSKC-SNOGGGIRSA-N. The full InChI is InChI=1S/C23H18FNO4/c24-19-8-6-16(7-9-19)14-25-15-18(17-4-2-1-3-5-17)12-20(25)10-11-21(26)13-22(27)23(28)29/h1-13,15,27H,14H2,(H,28,29)/b11-10+,22-13-.
What are the key properties of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-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-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 118733601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).