3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron

C20H16FeO2-6 — CID 174742914

IUPAC3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron
SMILESO=CC(=O)C(=Cc1ccccc1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C15H11O2.C5H5.Fe/c16-11-15(17)14(13-8-4-5-9-13)10-12-6-2-1-3-7-12;1-2-4-5-3-1;/h1-11H;1-5H;/q-1;-5;
InChIKeyWZRNLZHISYCZGG-UHFFFAOYSA-N
MW344.19 g/mol
LogP4.12
Rot. Bonds4

About 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron

3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron (PubChem CID 174742914) has the molecular formula C20H16FeO2-6 and a molecular weight of 344.19 g/mol. Its IUPAC name is 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron.

Molecular Properties

Compound Name3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron
PubChem CID174742914
Molecular FormulaC20H16FeO2-6
Molecular Weight344.19 g/mol
Exact Mass344.05
IUPAC Name3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron
SMILESO=CC(=O)C(=Cc1ccccc1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C15H11O2.C5H5.Fe/c16-11-15(17)14(13-8-4-5-9-13)10-12-6-2-1-3-7-12;1-2-4-5-3-1;/h1-11H;1-5H;/q-1;-5;
InChIKeyWZRNLZHISYCZGG-UHFFFAOYSA-N
XLogP4.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron 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 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron?
The IUPAC name of 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron (CID 174742914) is 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron.
What is the SMILES notation for 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron?
The canonical SMILES for 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron is O=CC(=O)C(=Cc1ccccc1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron?
The InChIKey is WZRNLZHISYCZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11O2.C5H5.Fe/c16-11-15(17)14(13-8-4-5-9-13)10-12-6-2-1-3-7-12;1-2-4-5-3-1;/h1-11H;1-5H;/q-1;-5;.
What are the key properties of 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron?
3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron has a molecular weight of 344.19 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron is sourced from PubChem (CID 174742914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).