barium(2+);bis(3-phenylprop-2-enoate)

C18H14BaO4 — CID 57371058

IUPACbarium(2+);bis(3-phenylprop-2-enoate)
SMILESO=C([O-])C=Cc1ccccc1.O=C([O-])C=Cc1ccccc1.[Ba+2]
InChIInChI=1S/2C9H8O2.Ba/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);/q;;+2/p-2
InChIKeyKCBWDPZQPRKSRE-UHFFFAOYSA-L
MW431.63 g/mol
LogP0.52
Rot. Bonds4

About barium(2+);bis(3-phenylprop-2-enoate)

barium(2+);bis(3-phenylprop-2-enoate) (PubChem CID 57371058) has the molecular formula C18H14BaO4 and a molecular weight of 431.63 g/mol. Its IUPAC name is barium(2+);bis(3-phenylprop-2-enoate).

Molecular Properties

Compound Namebarium(2+);bis(3-phenylprop-2-enoate)
PubChem CID57371058
Molecular FormulaC18H14BaO4
Molecular Weight431.63 g/mol
Exact Mass431.99
IUPAC Namebarium(2+);bis(3-phenylprop-2-enoate)
SMILESO=C([O-])C=Cc1ccccc1.O=C([O-])C=Cc1ccccc1.[Ba+2]
InChIInChI=1S/2C9H8O2.Ba/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);/q;;+2/p-2
InChIKeyKCBWDPZQPRKSRE-UHFFFAOYSA-L
XLogP0.52
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (Z)-3-phenylprop-2-enoate
CID 23717933
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
lithium 3-phenylprop-2-enoate
CID 67041801
2-hydroxypropanoate;(E)-3-phenylprop-2-enoate
CID 21183403
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954
potassium;bis(2-benzofuran-1,3-dione);carbanide;methanolate;(E)-3-phenylprop-2-enoate;vanadium
CID 157388324
disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)
CID 174884732
azane;3-phenylprop-2-enoic acid
CID 66894546

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3-phenylprop-2-enoate)?
The IUPAC name of barium(2+);bis(3-phenylprop-2-enoate) (CID 57371058) is barium(2+);bis(3-phenylprop-2-enoate).
What is the SMILES notation for barium(2+);bis(3-phenylprop-2-enoate)?
The canonical SMILES for barium(2+);bis(3-phenylprop-2-enoate) is O=C([O-])C=Cc1ccccc1.O=C([O-])C=Cc1ccccc1.[Ba+2].
What is the InChIKey of barium(2+);bis(3-phenylprop-2-enoate)?
The InChIKey is KCBWDPZQPRKSRE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8O2.Ba/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3-phenylprop-2-enoate)?
barium(2+);bis(3-phenylprop-2-enoate) has a molecular weight of 431.63 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3-phenylprop-2-enoate) is sourced from PubChem (CID 57371058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).