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

C30H30FeO6 — CID 135504737

IUPAC3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
SMILESC/C(O)=C\C(=O)c1ccccc1.C/C(O)=C\C(=O)c1ccccc1.CC(O)=CC(=O)c1ccccc1.[Fe]
InChIInChI=1S/3C10H10O2.Fe/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3*2-7,11H,1H3;/b2*8-7+;;
InChIKeyTVMIEENDYGOWAZ-COYDWXKQSA-N
MW542.41 g/mol
LogP6.99
Rot. Bonds6

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

3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron (PubChem CID 135504737) has the molecular formula C30H30FeO6 and a molecular weight of 542.41 g/mol. Its IUPAC name is 3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron.

Molecular Properties

Compound Name3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
PubChem CID135504737
Molecular FormulaC30H30FeO6
Molecular Weight542.41 g/mol
Exact Mass542.14
IUPAC Name3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
SMILESC/C(O)=C\C(=O)c1ccccc1.C/C(O)=C\C(=O)c1ccccc1.CC(O)=CC(=O)c1ccccc1.[Fe]
InChIInChI=1S/3C10H10O2.Fe/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3*2-7,11H,1H3;/b2*8-7+;;
InChIKeyTVMIEENDYGOWAZ-COYDWXKQSA-N
XLogP6.99
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 ≤ 56.99
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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Related Compounds

carbon monoxide;(Z)-3-hydroxy-1-phenylbut-2-en-1-one;rhodium
CID 135473696
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
iron;1-phenylethanone
CID 70488357
sodium;3-amino-1-phenylbut-2-en-1-one;hydride
CID 173426072
(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)
CID 173291657
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
phenacylidenetungsten
CID 139264471
(Z)-3-chloro-1,3-diphenylprop-2-en-1-one
CID 12890118

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron?
The IUPAC name of 3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron (CID 135504737) is 3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron.
What is the SMILES notation for 3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron?
The canonical SMILES for 3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron is C/C(O)=C\C(=O)c1ccccc1.C/C(O)=C\C(=O)c1ccccc1.CC(O)=CC(=O)c1ccccc1.[Fe].
What is the InChIKey of 3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron?
The InChIKey is TVMIEENDYGOWAZ-COYDWXKQSA-N. The full InChI is InChI=1S/3C10H10O2.Fe/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3*2-7,11H,1H3;/b2*8-7+;;.
What are the key properties of 3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron?
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron has a molecular weight of 542.41 g/mol, XLogP of 6.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron is sourced from PubChem (CID 135504737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).