methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate

C17H17O4P — CID 102209258

IUPACmethyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
SMILESCOC(=O)C(C)CP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C17H17O4P/c1-12(17(18)20-2)11-22(19)16-10-6-4-8-14(16)13-7-3-5-9-15(13)21-22/h3-10,12H,11H2,1-2H3
InChIKeyKZAKVGVLKDSRCA-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.46
Rot. Bonds3

About methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate

methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate (PubChem CID 102209258) has the molecular formula C17H17O4P and a molecular weight of 316.29 g/mol. Its IUPAC name is methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
PubChem CID102209258
Molecular FormulaC17H17O4P
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
SMILESCOC(=O)C(C)CP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C17H17O4P/c1-12(17(18)20-2)11-22(19)16-10-6-4-8-14(16)13-7-3-5-9-15(13)21-22/h3-10,12H,11H2,1-2H3
InChIKeyKZAKVGVLKDSRCA-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
The IUPAC name of methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate (CID 102209258) is methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate is COC(=O)C(C)CP1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
The InChIKey is KZAKVGVLKDSRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17O4P/c1-12(17(18)20-2)11-22(19)16-10-6-4-8-14(16)13-7-3-5-9-15(13)21-22/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate has a molecular weight of 316.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate is sourced from PubChem (CID 102209258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).