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

C22H18ClO3P — CID 14366299

IUPAC(2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P2(=O)Oc3ccc(Cl)cc3-c3ccccc32)c(C)c1
InChIInChI=1S/C22H18ClO3P/c1-13-10-14(2)21(15(3)11-13)22(24)27(25)20-7-5-4-6-17(20)18-12-16(23)8-9-19(18)26-27/h4-12H,1-3H3
InChIKeyLCIAUPIYRRCTRK-UHFFFAOYSA-N
MW396.81 g/mol
LogP6.07
Rot. Bonds2

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

(2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone (PubChem CID 14366299) has the molecular formula C22H18ClO3P and a molecular weight of 396.81 g/mol. Its IUPAC name is (2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name(2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone
PubChem CID14366299
Molecular FormulaC22H18ClO3P
Molecular Weight396.81 g/mol
Exact Mass396.07
IUPAC Name(2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P2(=O)Oc3ccc(Cl)cc3-c3ccccc32)c(C)c1
InChIInChI=1S/C22H18ClO3P/c1-13-10-14(2)21(15(3)11-13)22(24)27(25)20-7-5-4-6-17(20)18-12-16(23)8-9-19(18)26-27/h4-12H,1-3H3
InChIKeyLCIAUPIYRRCTRK-UHFFFAOYSA-N
XLogP6.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.81
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of (2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone (CID 14366299) is (2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for (2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for (2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)P2(=O)Oc3ccc(Cl)cc3-c3ccccc32)c(C)c1.
What is the InChIKey of (2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone?
The InChIKey is LCIAUPIYRRCTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClO3P/c1-13-10-14(2)21(15(3)11-13)22(24)27(25)20-7-5-4-6-17(20)18-12-16(23)8-9-19(18)26-27/h4-12H,1-3H3.
What are the key properties of (2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone?
(2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone has a molecular weight of 396.81 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 14366299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).