(E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid

C23H18FNO4 — CID 5278355

IUPAC(E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)CC(=O)C(=O)O
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/h1-11,14-15H,12-13H2,(H,28,29)/b11-8+
InChIKeyRLHCTBNHVKIBTQ-DHZHZOJOSA-N
MW391.40 g/mol
LogP3.97
Rot. Bonds8

About (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid

(E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid (PubChem CID 5278355) has the molecular formula C23H18FNO4 and a molecular weight of 391.40 g/mol. Its IUPAC name is (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid
PubChem CID5278355
Molecular FormulaC23H18FNO4
Molecular Weight391.40 g/mol
Exact Mass391.12
IUPAC Name(E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)CC(=O)C(=O)O
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/h1-11,14-15H,12-13H2,(H,28,29)/b11-8+
InChIKeyRLHCTBNHVKIBTQ-DHZHZOJOSA-N
XLogP3.97
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid 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 (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid?
The IUPAC name of (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid (CID 5278355) is (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid.
What is the SMILES notation for (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid?
The canonical SMILES for (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid is O=C(/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)CC(=O)C(=O)O.
What is the InChIKey of (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid?
The InChIKey is RLHCTBNHVKIBTQ-DHZHZOJOSA-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/h1-11,14-15H,12-13H2,(H,28,29)/b11-8+.
What are the key properties of (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid?
(E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid has a molecular weight of 391.40 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid is sourced from PubChem (CID 5278355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).