propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate

C23H27O5P — CID 130251886

IUPACpropyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate
SMILESCCCOC(=O)C(CC(=O)CCC)CP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C23H27O5P/c1-3-9-18(24)15-17(23(25)27-14-4-2)16-29(26)22-13-8-6-11-20(22)19-10-5-7-12-21(19)28-29/h5-8,10-13,17H,3-4,9,14-16H2,1-2H3
InChIKeyMJJDOKWZJOYRJQ-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.98
Rot. Bonds9

About propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate

propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate (PubChem CID 130251886) has the molecular formula C23H27O5P and a molecular weight of 414.44 g/mol. Its IUPAC name is propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate.

Molecular Properties

Compound Namepropyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate
PubChem CID130251886
Molecular FormulaC23H27O5P
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Namepropyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate
SMILESCCCOC(=O)C(CC(=O)CCC)CP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C23H27O5P/c1-3-9-18(24)15-17(23(25)27-14-4-2)16-29(26)22-13-8-6-11-20(22)19-10-5-7-12-21(19)28-29/h5-8,10-13,17H,3-4,9,14-16H2,1-2H3
InChIKeyMJJDOKWZJOYRJQ-UHFFFAOYSA-N
XLogP4.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
CID 58489280
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
4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane
CID 142563895
2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 6454648
3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propane-1,2-diol
CID 20662894
bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 161417964
6-[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 122684857
1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 101258265
methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
CID 123501357
CID 157451486
CID 157451486
1-[4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]butan-2-ol
CID 23594103
1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
CID 155313188

Frequently Asked Questions

What is the IUPAC name of propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate?
The IUPAC name of propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate (CID 130251886) is propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate.
What is the SMILES notation for propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate?
The canonical SMILES for propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate is CCCOC(=O)C(CC(=O)CCC)CP1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate?
The InChIKey is MJJDOKWZJOYRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27O5P/c1-3-9-18(24)15-17(23(25)27-14-4-2)16-29(26)22-13-8-6-11-20(22)19-10-5-7-12-21(19)28-29/h5-8,10-13,17H,3-4,9,14-16H2,1-2H3.
What are the key properties of propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate?
propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate has a molecular weight of 414.44 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate is sourced from PubChem (CID 130251886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).