zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid

C18H16O6PZn+ — CID 161370462

IUPACzinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid
SMILESC=CC(=O)O.O=C([O-])CCP1(=O)Oc2ccccc2-c2ccccc21.[Zn+2]
InChIInChI=1S/C15H13O4P.C3H4O2.Zn/c16-15(17)9-10-20(18)14-8-4-2-6-12(14)11-5-1-3-7-13(11)19-20;1-2-3(4)5;/h1-8H,9-10H2,(H,16,17);2H,1H2,(H,4,5);/q;;+2/p-1
InChIKeyVQJWVLALLIZPRZ-UHFFFAOYSA-M
MW424.68 g/mol
LogP2.04
Rot. Bonds4

About zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid

zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid (PubChem CID 161370462) has the molecular formula C18H16O6PZn+ and a molecular weight of 424.68 g/mol. Its IUPAC name is zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid.

Molecular Properties

Compound Namezinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid
PubChem CID161370462
Molecular FormulaC18H16O6PZn+
Molecular Weight424.68 g/mol
Exact Mass423.00
IUPAC Namezinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid
SMILESC=CC(=O)O.O=C([O-])CCP1(=O)Oc2ccccc2-c2ccccc21.[Zn+2]
InChIInChI=1S/C15H13O4P.C3H4O2.Zn/c16-15(17)9-10-20(18)14-8-4-2-6-12(14)11-5-1-3-7-13(11)19-20;1-2-3(4)5;/h1-8H,9-10H2,(H,16,17);2H,1H2,(H,4,5);/q;;+2/p-1
InChIKeyVQJWVLALLIZPRZ-UHFFFAOYSA-M
XLogP2.04
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.68
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid?
The IUPAC name of zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid (CID 161370462) is zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid.
What is the SMILES notation for zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid?
The canonical SMILES for zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid is C=CC(=O)O.O=C([O-])CCP1(=O)Oc2ccccc2-c2ccccc21.[Zn+2].
What is the InChIKey of zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid?
The InChIKey is VQJWVLALLIZPRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13O4P.C3H4O2.Zn/c16-15(17)9-10-20(18)14-8-4-2-6-12(14)11-5-1-3-7-13(11)19-20;1-2-3(4)5;/h1-8H,9-10H2,(H,16,17);2H,1H2,(H,4,5);/q;;+2/p-1.
What are the key properties of zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid?
zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid has a molecular weight of 424.68 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid is sourced from PubChem (CID 161370462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).