barium(2+);hydride;phenyl 2-phenylacetate

C14H14BaO2 — CID 174636717

IUPACbarium(2+);hydride;phenyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccccc1.[Ba+2].[H-].[H-]
InChIInChI=1S/C14H12O2.Ba.2H/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13;;;/h1-10H,11H2;;;/q;+2;2*-1
InChIKeyKDXPWFSPBNEXFF-UHFFFAOYSA-N
MW351.59 g/mol
LogP2.68
Rot. Bonds3

About barium(2+);hydride;phenyl 2-phenylacetate

barium(2+);hydride;phenyl 2-phenylacetate (PubChem CID 174636717) has the molecular formula C14H14BaO2 and a molecular weight of 351.59 g/mol. Its IUPAC name is barium(2+);hydride;phenyl 2-phenylacetate.

Molecular Properties

Compound Namebarium(2+);hydride;phenyl 2-phenylacetate
PubChem CID174636717
Molecular FormulaC14H14BaO2
Molecular Weight351.59 g/mol
Exact Mass352.00
IUPAC Namebarium(2+);hydride;phenyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccccc1.[Ba+2].[H-].[H-]
InChIInChI=1S/C14H12O2.Ba.2H/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13;;;/h1-10H,11H2;;;/q;+2;2*-1
InChIKeyKDXPWFSPBNEXFF-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.59
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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butanoic acid;phenyl 2-phenylacetate
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(4-propan-2-ylphenyl) 2-phenylacetate
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phenyl 2-(3-fluorophenyl)acetate
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phenyl 2-oxo-3-phenylpropanoate
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CID 70464798
CID 70464798
(2-hydroxyphenyl) 2-phenylacetate
CID 91699546
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate
CID 158472100
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate
CID 4080107
oxamic acid;3-[4-(2-phenylacetyl)oxyphenyl]propanoic acid
CID 143975054

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;phenyl 2-phenylacetate?
The IUPAC name of barium(2+);hydride;phenyl 2-phenylacetate (CID 174636717) is barium(2+);hydride;phenyl 2-phenylacetate.
What is the SMILES notation for barium(2+);hydride;phenyl 2-phenylacetate?
The canonical SMILES for barium(2+);hydride;phenyl 2-phenylacetate is O=C(Cc1ccccc1)Oc1ccccc1.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;phenyl 2-phenylacetate?
The InChIKey is KDXPWFSPBNEXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.Ba.2H/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13;;;/h1-10H,11H2;;;/q;+2;2*-1.
What are the key properties of barium(2+);hydride;phenyl 2-phenylacetate?
barium(2+);hydride;phenyl 2-phenylacetate has a molecular weight of 351.59 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;phenyl 2-phenylacetate is sourced from PubChem (CID 174636717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).