dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)

C21H27Cl2NbO4- — CID 50937194

IUPACdichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)
SMILESCCCO.CCCO.Cl[Nb]Cl.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12O2.2C3H8O.2ClH.Nb/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-3-4;;;/h1-11,16H;2*4H,2-3H2,1H3;2*1H;/q;;;;;+2/p-3/b14-11-;;;;;
InChIKeyAZGKBVLOOBSCPN-WWPPZQNOSA-K
MW507.26 g/mol
LogP4.42
Rot. Bonds5

About dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)

dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol) (PubChem CID 50937194) has the molecular formula C21H27Cl2NbO4- and a molecular weight of 507.26 g/mol. Its IUPAC name is dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol).

Molecular Properties

Compound Namedichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)
PubChem CID50937194
Molecular FormulaC21H27Cl2NbO4-
Molecular Weight507.26 g/mol
Exact Mass506.04
IUPAC Namedichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)
SMILESCCCO.CCCO.Cl[Nb]Cl.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12O2.2C3H8O.2ClH.Nb/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-3-4;;;/h1-11,16H;2*4H,2-3H2,1H3;2*1H;/q;;;;;+2/p-3/b14-11-;;;;;
InChIKeyAZGKBVLOOBSCPN-WWPPZQNOSA-K
XLogP4.42
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.26
LogP ≤ 54.42
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

CID 50937319
CID 50937319
1,2-dimethoxyethane;tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+)
CID 139143577
benzoic acid;bis(propan-1-ol)
CID 175024841
ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide)
CID 139126672
gallium tris(3-oxo-1-phenylbut-1-en-1-olate)
CID 73160345
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
3-methylpyridine;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);vanadium(4+)
CID 139176199
4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176
2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)
CID 173291657
europium(3+);tris((E)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline
CID 131675766
(Z)-1-phenyl-3-trimethylsilylhept-2-ene-1,4-dione
CID 171377820
bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
CID 50937250

Frequently Asked Questions

What is the IUPAC name of dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)?
The IUPAC name of dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol) (CID 50937194) is dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol).
What is the SMILES notation for dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)?
The canonical SMILES for dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol) is CCCO.CCCO.Cl[Nb]Cl.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.
What is the InChIKey of dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)?
The InChIKey is AZGKBVLOOBSCPN-WWPPZQNOSA-K. The full InChI is InChI=1S/C15H12O2.2C3H8O.2ClH.Nb/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-3-4;;;/h1-11,16H;2*4H,2-3H2,1H3;2*1H;/q;;;;;+2/p-3/b14-11-;;;;;.
What are the key properties of dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)?
dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol) has a molecular weight of 507.26 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol) is sourced from PubChem (CID 50937194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).