bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate

C30H28O6Ti — CID 6477791

IUPACbis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
SMILESO.O.O=C(/C=C(\O)c1ccccc1)c1ccccc1.O=C(/C=C(\O)c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/2C15H12O2.2H2O.Ti/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;/h2*1-11,16H;2*1H2;/b2*14-11-;;;
InChIKeyYSLKRCAOZPBHHV-BGFMMZJESA-N
MW532.42 g/mol
LogP5.28
Rot. Bonds6

About bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate

bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate (PubChem CID 6477791) has the molecular formula C30H28O6Ti and a molecular weight of 532.42 g/mol. Its IUPAC name is bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate.

Molecular Properties

Compound Namebis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
PubChem CID6477791
Molecular FormulaC30H28O6Ti
Molecular Weight532.42 g/mol
Exact Mass532.14
IUPAC Namebis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
SMILESO.O.O=C(/C=C(\O)c1ccccc1)c1ccccc1.O=C(/C=C(\O)c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/2C15H12O2.2H2O.Ti/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;/h2*1-11,16H;2*1H2;/b2*14-11-;;;
InChIKeyYSLKRCAOZPBHHV-BGFMMZJESA-N
XLogP5.28
TPSA137.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
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CID 6477793
CID 6477793
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3-hydroxy-3-phenyl-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 3102941
(Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one
CID 21160370
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
(Z)-3-chloro-1,3-diphenylprop-2-en-1-one
CID 12890118
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
CID 101012654
(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607
4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
CID 175049722
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 6947542

Frequently Asked Questions

What is the IUPAC name of bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate?
The IUPAC name of bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate (CID 6477791) is bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate.
What is the SMILES notation for bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate?
The canonical SMILES for bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate is O.O.O=C(/C=C(\O)c1ccccc1)c1ccccc1.O=C(/C=C(\O)c1ccccc1)c1ccccc1.[Ti].
What is the InChIKey of bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate?
The InChIKey is YSLKRCAOZPBHHV-BGFMMZJESA-N. The full InChI is InChI=1S/2C15H12O2.2H2O.Ti/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;/h2*1-11,16H;2*1H2;/b2*14-11-;;;.
What are the key properties of bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate?
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate has a molecular weight of 532.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate is sourced from PubChem (CID 6477791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).