(2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone

C21H17O3P — CID 14366282

IUPAC(2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone
SMILESCc1ccc(C(=O)P2(=O)Oc3ccccc3-c3ccccc32)c(C)c1
InChIInChI=1S/C21H17O3P/c1-14-11-12-16(15(2)13-14)21(22)25(23)20-10-6-4-8-18(20)17-7-3-5-9-19(17)24-25/h3-13H,1-2H3
InChIKeyRSZQLFWHWBIWIO-UHFFFAOYSA-N
MW348.34 g/mol
LogP5.11
Rot. Bonds2

About (2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone

(2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone (PubChem CID 14366282) has the molecular formula C21H17O3P and a molecular weight of 348.34 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone
PubChem CID14366282
Molecular FormulaC21H17O3P
Molecular Weight348.34 g/mol
Exact Mass348.09
IUPAC Name(2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone
SMILESCc1ccc(C(=O)P2(=O)Oc3ccccc3-c3ccccc32)c(C)c1
InChIInChI=1S/C21H17O3P/c1-14-11-12-16(15(2)13-14)21(22)25(23)20-10-6-4-8-18(20)17-7-3-5-9-19(17)24-25/h3-13H,1-2H3
InChIKeyRSZQLFWHWBIWIO-UHFFFAOYSA-N
XLogP5.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.34
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone
CID 14366299
6-hydroxy-9-methylbenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 139761151
6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 23594102
6-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)sulfonylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 155351564
2,3-dihydro-1-benzofuran-2-yl-(2,4-dimethylphenyl)methanone
CID 43337896
2,4,6-trimethylbenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 142007672
6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 90446218
6-ethyl-2,4-dimethyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 59078187
3,4-dihydro-2H-chromen-3-yl-(2,4-dimethylphenyl)methanone
CID 65406634
1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
CID 155313188
2,2-dimethyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 14686892
[3-[hydroxy-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]naphthalen-2-yl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanol
CID 126498091

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone?
The IUPAC name of (2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone (CID 14366282) is (2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone?
The canonical SMILES for (2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone is Cc1ccc(C(=O)P2(=O)Oc3ccccc3-c3ccccc32)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone?
The InChIKey is RSZQLFWHWBIWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17O3P/c1-14-11-12-16(15(2)13-14)21(22)25(23)20-10-6-4-8-18(20)17-7-3-5-9-19(17)24-25/h3-13H,1-2H3.
What are the key properties of (2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone?
(2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone has a molecular weight of 348.34 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone is sourced from PubChem (CID 14366282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).