(2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

C24H18FNO5 — CID 118733599

IUPAC(2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1
InChIInChI=1S/C24H18FNO5/c25-19-8-6-17(7-9-19)23(29)18-12-20(10-11-21(27)13-22(28)24(30)31)26(15-18)14-16-4-2-1-3-5-16/h1-13,15,28H,14H2,(H,30,31)/b11-10+,22-13-
InChIKeyVQPMBYHMQIXPFU-SNOGGGIRSA-N
MW419.41 g/mol
LogP4.02
Rot. Bonds8

About (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

(2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (PubChem CID 118733599) has the molecular formula C24H18FNO5 and a molecular weight of 419.41 g/mol. Its IUPAC name is (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
PubChem CID118733599
Molecular FormulaC24H18FNO5
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name(2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1
InChIInChI=1S/C24H18FNO5/c25-19-8-6-17(7-9-19)23(29)18-12-20(10-11-21(27)13-22(28)24(30)31)26(15-18)14-16-4-2-1-3-5-16/h1-13,15,28H,14H2,(H,30,31)/b11-10+,22-13-
InChIKeyVQPMBYHMQIXPFU-SNOGGGIRSA-N
XLogP4.02
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
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'}

Analyze (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic 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 (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (CID 118733599) is (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is O=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1.
What is the InChIKey of (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The InChIKey is VQPMBYHMQIXPFU-SNOGGGIRSA-N. The full InChI is InChI=1S/C24H18FNO5/c25-19-8-6-17(7-9-19)23(29)18-12-20(10-11-21(27)13-22(28)24(30)31)26(15-18)14-16-4-2-1-3-5-16/h1-13,15,28H,14H2,(H,30,31)/b11-10+,22-13-.
What are the key properties of (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
(2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid has a molecular weight of 419.41 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 118733599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).