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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Launch Full Analysis

Related Compounds

CID 157451486
CID 157451486
1-[4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]butan-2-ol
CID 23594103
triethoxy-[2-[(6R)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]ethyl]silane
CID 157290847
triethoxy-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butyl]silane
CID 161173372
6-ethyl-2,4-dimethyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 59078187
1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 155790269
propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate
CID 130251886
bis(9H-fluorene);bis(prop-2-enoic acid)
CID 175756220
9H-fluorene;bis(prop-2-enoic acid)
CID 159231151
4-O-[2-[2-[4-[2-(2-hydroxyethoxy)ethoxy]-4-oxobutanoyl]oxyethoxy]ethyl] 1-O-[2-(2-hydroxyethoxy)ethyl] 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
CID 156662522
1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-(2-propoxyethyl)-1,3,5-triazinane-2,4,6-trione;1-methyl-3,5-bis[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 90943817
6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 123748033

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).