dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate

C19H19O6P — CID 21315958

IUPACdimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
SMILESCOC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)OC
InChIInChI=1S/C19H19O6P/c1-23-18(20)11-13(19(21)24-2)12-26(22)17-10-6-4-8-15(17)14-7-3-5-9-16(14)25-26/h3-10,13H,11-12H2,1-2H3
InChIKeyPPHNNIMLTNEOHQ-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.00
Rot. Bonds5

About dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate

dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate (PubChem CID 21315958) has the molecular formula C19H19O6P and a molecular weight of 374.33 g/mol. Its IUPAC name is dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
PubChem CID21315958
Molecular FormulaC19H19O6P
Molecular Weight374.33 g/mol
Exact Mass374.09
IUPAC Namedimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
SMILESCOC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)OC
InChIInChI=1S/C19H19O6P/c1-23-18(20)11-13(19(21)24-2)12-26(22)17-10-6-4-8-15(17)14-7-3-5-9-16(14)25-26/h3-10,13H,11-12H2,1-2H3
InChIKeyPPHNNIMLTNEOHQ-UHFFFAOYSA-N
XLogP3.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate?
The IUPAC name of dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate (CID 21315958) is dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate.
What is the SMILES notation for dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate?
The canonical SMILES for dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate is COC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)OC.
What is the InChIKey of dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate?
The InChIKey is PPHNNIMLTNEOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19O6P/c1-23-18(20)11-13(19(21)24-2)12-26(22)17-10-6-4-8-15(17)14-7-3-5-9-16(14)25-26/h3-10,13H,11-12H2,1-2H3.
What are the key properties of dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate?
dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate has a molecular weight of 374.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate is sourced from PubChem (CID 21315958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).