zinc bis(3-(4-chlorophenyl)prop-2-enoate)

C18H12Cl2O4Zn — CID 158446938

IUPACzinc bis(3-(4-chlorophenyl)prop-2-enoate)
SMILESO=C([O-])C=Cc1ccc(Cl)cc1.O=C([O-])C=Cc1ccc(Cl)cc1.[Zn+2]
InChIInChI=1S/2C9H7ClO2.Zn/c2*10-8-4-1-7(2-5-8)3-6-9(11)12;/h2*1-6H,(H,11,12);/q;;+2/p-2
InChIKeyHDMVALUMNLCIPJ-UHFFFAOYSA-L
MW428.59 g/mol
LogP2.20
Rot. Bonds4

About zinc bis(3-(4-chlorophenyl)prop-2-enoate)

zinc bis(3-(4-chlorophenyl)prop-2-enoate) (PubChem CID 158446938) has the molecular formula C18H12Cl2O4Zn and a molecular weight of 428.59 g/mol. Its IUPAC name is zinc bis(3-(4-chlorophenyl)prop-2-enoate).

Molecular Properties

Compound Namezinc bis(3-(4-chlorophenyl)prop-2-enoate)
PubChem CID158446938
Molecular FormulaC18H12Cl2O4Zn
Molecular Weight428.59 g/mol
Exact Mass425.94
IUPAC Namezinc bis(3-(4-chlorophenyl)prop-2-enoate)
SMILESO=C([O-])C=Cc1ccc(Cl)cc1.O=C([O-])C=Cc1ccc(Cl)cc1.[Zn+2]
InChIInChI=1S/2C9H7ClO2.Zn/c2*10-8-4-1-7(2-5-8)3-6-9(11)12;/h2*1-6H,(H,11,12);/q;;+2/p-2
InChIKeyHDMVALUMNLCIPJ-UHFFFAOYSA-L
XLogP2.20
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
CID 59090945
CID 59090945
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
zinc bis((E)-3-pyridin-4-ylprop-2-enoate)
CID 101142220
sodium 3-(3,4-dichlorophenyl)prop-2-enoate
CID 69303958
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
lithium 3-phenylprop-2-enoate
CID 67041801
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058

Frequently Asked Questions

What is the IUPAC name of zinc bis(3-(4-chlorophenyl)prop-2-enoate)?
The IUPAC name of zinc bis(3-(4-chlorophenyl)prop-2-enoate) (CID 158446938) is zinc bis(3-(4-chlorophenyl)prop-2-enoate).
What is the SMILES notation for zinc bis(3-(4-chlorophenyl)prop-2-enoate)?
The canonical SMILES for zinc bis(3-(4-chlorophenyl)prop-2-enoate) is O=C([O-])C=Cc1ccc(Cl)cc1.O=C([O-])C=Cc1ccc(Cl)cc1.[Zn+2].
What is the InChIKey of zinc bis(3-(4-chlorophenyl)prop-2-enoate)?
The InChIKey is HDMVALUMNLCIPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H7ClO2.Zn/c2*10-8-4-1-7(2-5-8)3-6-9(11)12;/h2*1-6H,(H,11,12);/q;;+2/p-2.
What are the key properties of zinc bis(3-(4-chlorophenyl)prop-2-enoate)?
zinc bis(3-(4-chlorophenyl)prop-2-enoate) has a molecular weight of 428.59 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(3-(4-chlorophenyl)prop-2-enoate) is sourced from PubChem (CID 158446938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).