6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione

C21H23O4P — CID 142563894

IUPAC6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione
SMILESCC(=O)C(CC(=O)C(C)C)CP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C21H23O4P/c1-14(2)19(23)12-16(15(3)22)13-26(24)21-11-7-5-9-18(21)17-8-4-6-10-20(17)25-26/h4-11,14,16H,12-13H2,1-3H3
InChIKeyHTFBEKUKGASQLY-UHFFFAOYSA-N
MW370.39 g/mol
LogP4.47
Rot. Bonds6

About 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione

6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione (PubChem CID 142563894) has the molecular formula C21H23O4P and a molecular weight of 370.39 g/mol. Its IUPAC name is 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione.

Molecular Properties

Compound Name6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione
PubChem CID142563894
Molecular FormulaC21H23O4P
Molecular Weight370.39 g/mol
Exact Mass370.13
IUPAC Name6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione
SMILESCC(=O)C(CC(=O)C(C)C)CP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C21H23O4P/c1-14(2)19(23)12-16(15(3)22)13-26(24)21-11-7-5-9-18(21)17-8-4-6-10-20(17)25-26/h4-11,14,16H,12-13H2,1-3H3
InChIKeyHTFBEKUKGASQLY-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione with MolForge

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Related Compounds

(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid
CID 86312699
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
propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate
CID 130251886
4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
CID 58489280
4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane
CID 142563895
CID 157451486
CID 157451486
6-[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 122684857
1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
CID 155313188
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
N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine
CID 164746026
4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 126692418

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione?
The IUPAC name of 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione (CID 142563894) is 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione.
What is the SMILES notation for 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione?
The canonical SMILES for 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione is CC(=O)C(CC(=O)C(C)C)CP1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione?
The InChIKey is HTFBEKUKGASQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23O4P/c1-14(2)19(23)12-16(15(3)22)13-26(24)21-11-7-5-9-18(21)17-8-4-6-10-20(17)25-26/h4-11,14,16H,12-13H2,1-3H3.
What are the key properties of 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione?
6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione has a molecular weight of 370.39 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione is sourced from PubChem (CID 142563894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).