(Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron

C30H30FeO6 — CID 136661096

IUPAC(Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron
SMILESC/C(O)=C/C(=O)c1ccccc1.CC(=O)/C=C(\O)c1ccccc1.CC(=O)/C=C(\O)c1ccccc1.[Fe]
InChIInChI=1S/3C10H10O2.Fe/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-7,12H,1H3;2-7,11H,1H3;/b2*10-7-;8-7-;
InChIKeySHKULEYTGSZLHI-PRRKNHKKSA-N
MW542.41 g/mol
LogP6.68
Rot. Bonds6

About (Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron

(Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron (PubChem CID 136661096) has the molecular formula C30H30FeO6 and a molecular weight of 542.41 g/mol. Its IUPAC name is (Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron.

Molecular Properties

Compound Name(Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron
PubChem CID136661096
Molecular FormulaC30H30FeO6
Molecular Weight542.41 g/mol
Exact Mass542.14
IUPAC Name(Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron
SMILESC/C(O)=C/C(=O)c1ccccc1.CC(=O)/C=C(\O)c1ccccc1.CC(=O)/C=C(\O)c1ccccc1.[Fe]
InChIInChI=1S/3C10H10O2.Fe/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-7,12H,1H3;2-7,11H,1H3;/b2*10-7-;8-7-;
InChIKeySHKULEYTGSZLHI-PRRKNHKKSA-N
XLogP6.68
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.41
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron?
The IUPAC name of (Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron (CID 136661096) is (Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron.
What is the SMILES notation for (Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron?
The canonical SMILES for (Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron is C/C(O)=C/C(=O)c1ccccc1.CC(=O)/C=C(\O)c1ccccc1.CC(=O)/C=C(\O)c1ccccc1.[Fe].
What is the InChIKey of (Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron?
The InChIKey is SHKULEYTGSZLHI-PRRKNHKKSA-N. The full InChI is InChI=1S/3C10H10O2.Fe/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-7,12H,1H3;2-7,11H,1H3;/b2*10-7-;8-7-;.
What are the key properties of (Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron?
(Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron has a molecular weight of 542.41 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-1-phenylbut-2-en-1-one;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron is sourced from PubChem (CID 136661096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).